HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=24",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=22",
"results": [
{
"id": "mp-604071",
"created_at": "2022-09-04T14:42:52.673017Z",
"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 P\n0.844536 0.405896 0.523198 P\n0.344536 0.594104 0.976802 P\n0.344536 0.094104 0.523198 P\n0.155464 0.594104 0.476802 P\n0.655464 0.905896 0.476802 P\n0.433586 0.646171 0.457967 H\n0.532767 0.598319 0.040299 H\n0.967233 0.098319 0.959701 H\n0.455787 0.277075 0.582427 H\n0.566414 0.853829 0.957967 H\n0.032767 0.401681 0.459701 H\n0.467233 0.401681 0.959701 H\n0.933176 0.018091 0.603803 H\n0.643855 0.903998 0.082041 H\n0.143855 0.096002 0.417959 H\n0.967233 0.598319 0.540299 H\n0.433176 0.481909 0.603803 H\n0.433586 0.146171 0.042033 H\n0.544213 0.222925 0.082427 H\n0.143855 0.596002 0.082041 H\n0.044213 0.777075 0.417573 H\n0.032767 0.901681 0.040299 H\n0.433176 0.981909 0.896197 H\n0.066414 0.146171 0.542033 H\n0.955787 0.722925 0.917573 H\n0.933176 0.518091 0.896197 H\n0.566824 0.518091 0.396197 H\n0.955787 0.222925 0.582427 H\n0.566824 0.018091 0.103803 H\n0.044213 0.277075 0.082427 H\n0.544213 0.722925 0.417573 H\n0.356145 0.596002 0.582041 H\n0.856145 0.403998 0.917959 H\n0.356145 0.096002 0.917959 H\n0.455787 0.777075 0.917573 H\n0.856145 0.903998 0.582041 H\n0.066824 0.981909 0.396197 H\n0.933586 0.853829 0.457967 H\n0.566414 0.353829 0.542033 H\n0.933586 0.353829 0.042033 H\n0.643855 0.403998 0.417959 H\n0.066824 0.481909 0.103803 H\n0.066414 0.646171 0.957967 H\n0.532767 0.098319 0.459701 H\n0.467233 0.901681 0.540299 H\n0.102727 0.086481 0.759482 C\n0.897273 0.413519 0.259482 C\n0.977399 0.155797 0.765263 C\n0.102727 0.586480 0.740518 C\n0.602727 0.413519 0.759482 C\n0.602727 0.913520 0.740518 C\n0.022601 0.344203 0.265263 C\n0.397273 0.086481 0.259482 C\n0.522601 0.155797 0.265263 C\n0.522601 0.655797 0.234737 C\n0.477399 0.844203 0.734737 C\n0.977399 0.655797 0.734737 C\n0.022601 0.844203 0.234737 C\n0.477399 0.344203 0.765263 C\n0.897273 0.913520 0.240518 C\n0.397273 0.586480 0.240518 C\n0.989119 0.261175 0.762945 O\n0.945298 0.365751 0.451361 O\n0.010881 0.738825 0.237055 O\n0.873491 0.100768 0.770301 O\n0.589426 0.942229 0.125901 O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-K-O-P",
"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
"energy_per_atom": -6.534580083452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1024.80145402,
"band_gap": 2.5254,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
},
{
"id": "mp-779056",
"created_at": "2022-09-04T14:42:53.201288Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.108679 0.016212 0.000496\n2.411311 -6.715415 -8.392402\n-2.413062 6.717335 -8.394366\nLi Fe P O\n8 4 8 28\ndirect\n0.172121 0.249474 0.899349 Li\n0.171732 0.749117 0.399575 Li\n0.828055 0.649505 0.999166 Li\n0.828093 0.149476 0.499411 Li\n0.282337 0.866691 0.964205 Li\n0.283084 0.366452 0.464334 Li\n0.717248 0.214429 0.116476 Li\n0.717345 0.714110 0.616594 Li\n0.204750 0.890982 0.613556 Fe\n0.795145 0.863478 0.140922 Fe\n0.205185 0.390708 0.113654 Fe\n0.794956 0.363647 0.640848 Fe\n0.391640 0.646500 0.168078 P\n0.391831 0.146619 0.668015 P\n0.608453 0.418059 0.896463 P\n0.608034 0.917993 0.396663 P\n0.206924 0.561734 0.644947 P\n0.207015 0.061828 0.145047 P\n0.793106 0.394947 0.311884 P\n0.793001 0.894957 0.811697 P\n0.070259 0.398115 0.280662 O\n0.070242 0.898182 0.780346 O\n0.929694 0.530484 0.648097 O\n0.929795 0.030454 0.148118 O\n0.143922 0.206705 0.094677 O\n0.143758 0.706489 0.594314 O\n0.856604 0.844199 0.956470 O\n0.855646 0.344529 0.456647 O\n0.207733 0.732952 0.229042 O\n0.208631 0.233079 0.729133 O\n0.791914 0.479172 0.982933 O\n0.791765 0.979053 0.483061 O\n0.229791 0.577796 0.080924 O\n0.229296 0.078292 0.580703 O\n0.770664 0.330872 0.827979 O\n0.770170 0.830726 0.328166 O\n0.438506 0.346010 0.967388 O\n0.437179 0.846273 0.467597 O\n0.561631 0.717615 0.096109 O\n0.562452 0.217415 0.596189 O\n0.628126 0.319241 0.235732 O\n0.628084 0.819150 0.735711 O\n0.371864 0.485718 0.569212 O\n0.371956 0.985910 0.069195 O\n0.607528 0.540153 0.287782 O\n0.607197 0.039983 0.787961 O\n0.392765 0.537907 0.789988 O\n0.392776 0.037913 0.290080 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8067672534011456,
"density_atomic": 0.08324073547691355,
"volume": 576.6407483666767,
"volume_molar": 7.2346078221163905,
"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -354.40290592,
"energy_per_atom": -7.3833938733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.14290592,
"band_gap": 3.9628,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.992000Z",
"spacegroup": 4
},
{
"id": "mp-777672",
"created_at": "2022-09-04T14:42:53.389869Z",
"structure_string": "Li2 Fe2 F6\n1.0\n-3.235396 0.000000 0.000000\n-0.020415 -6.303720 0.000000\n-0.021831 -2.114396 5.939617\nLi Fe F\n2 2 6\ndirect\n0.498882 0.000120 0.995017 Li\n0.499685 0.498996 0.501589 Li\n0.997580 0.497678 0.000703 Fe\n0.997531 0.000146 0.500705 Fe\n0.498451 0.553258 0.186631 F\n0.496366 0.813658 0.447366 F\n0.988444 0.857382 0.862255 F\n0.988690 0.137288 0.142164 F\n0.495999 0.436217 0.818682 F\n0.497960 0.181402 0.564356 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.283862674991411,
"density_atomic": 0.0825500232389644,
"volume": 121.13866971366161,
"volume_molar": 7.295141204948191,
"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -59.75201605000001,
"energy_per_atom": -5.9752016050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.46801605,
"band_gap": 3.2845,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.849000Z",
"spacegroup": 38
},
{
"id": "mp-771948",
"created_at": "2022-09-04T14:42:56.149158Z",
"structure_string": "Ba12 La4 Cl36\n1.0\n7.182991 0.000000 0.000000\n0.000000 7.703678 0.000000\n0.000000 1.097486 29.918792\nBa La Cl\n12 4 36\ndirect\n0.973380 0.684082 0.933064 Ba\n0.004756 0.712965 0.691994 Ba\n0.026620 0.684082 0.433064 Ba\n0.995244 0.712965 0.191994 Ba\n0.989632 0.312837 0.569857 Ba\n0.986179 0.281221 0.808215 Ba\n0.010368 0.312837 0.069857 Ba\n0.013821 0.281221 0.308215 Ba\n0.524347 0.219154 0.692120 Ba\n0.514819 0.182476 0.930632 Ba\n0.475653 0.219154 0.192120 Ba\n0.485181 0.182476 0.430632 Ba\n0.520052 0.792858 0.806671 La\n0.544026 0.818122 0.566971 La\n0.479948 0.792858 0.306671 La\n0.455974 0.818122 0.066971 La\n0.790879 0.976246 0.867764 Cl\n0.810012 0.982303 0.753115 Cl\n0.804158 0.992289 0.627076 Cl\n0.209121 0.976246 0.367764 Cl\n0.189988 0.982303 0.253115 Cl\n0.700491 0.891187 0.994254 Cl\n0.195842 0.992289 0.127076 Cl\n0.335529 0.846933 0.890605 Cl\n0.299509 0.891187 0.494254 Cl\n0.402735 0.840685 0.709538 Cl\n0.664471 0.846933 0.390605 Cl\n0.597265 0.840685 0.209538 Cl\n0.162744 0.646751 0.795729 Cl\n0.214611 0.649860 0.599514 Cl\n0.837256 0.646751 0.295729 Cl\n0.785389 0.649860 0.099514 Cl\n0.743665 0.589677 0.511933 Cl\n0.679791 0.511819 0.866257 Cl\n0.692490 0.517113 0.752657 Cl\n0.698758 0.530732 0.627354 Cl\n0.256335 0.589677 0.011933 Cl\n0.320209 0.511819 0.366257 Cl\n0.307510 0.517113 0.252657 Cl\n0.301242 0.530732 0.127354 Cl\n0.764314 0.400508 0.989759 Cl\n0.235686 0.400508 0.489759 Cl\n0.146925 0.344132 0.900942 Cl\n0.105253 0.321872 0.698756 Cl\n0.853075 0.344132 0.400942 Cl\n0.894747 0.321872 0.198756 Cl\n0.396570 0.143909 0.797495 Cl\n0.357403 0.119083 0.598716 Cl\n0.603430 0.143909 0.297495 Cl\n0.642597 0.119083 0.098716 Cl\n0.752892 0.060452 0.510828 Cl\n0.247108 0.060452 0.010828 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.4902987933950014,
"density_atomic": 0.03140912551904113,
"volume": 1655.5698110243811,
"volume_molar": 19.173220076914276,
"formula_full": "Ba12 La4 Cl36",
"formula_reduced": "Ba3LaCl9",
"formula_anonymous": "AB3C9",
"energy": -261.07439272,
"energy_per_atom": -5.020661398461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.97039272,
"band_gap": 3.6816,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.029000Z",
"spacegroup": 7
},
{
"id": "mp-775907",
"created_at": "2022-09-04T14:42:53.283761Z",
"structure_string": "Y12 O18\n1.0\n3.502706 0.000000 0.000000\n0.000000 8.617199 0.000000\n0.000000 2.190519 14.338563\nY O\n12 18\ndirect\n0.250000 0.816978 0.008189 Y\n0.250000 0.456264 0.115349 Y\n0.750000 0.822063 0.218394 Y\n0.750000 0.183554 0.284131 Y\n0.250000 0.505098 0.393659 Y\n0.250000 0.869970 0.435667 Y\n0.750000 0.130030 0.564333 Y\n0.750000 0.494902 0.606341 Y\n0.250000 0.816446 0.715869 Y\n0.250000 0.177937 0.781606 Y\n0.750000 0.543736 0.884651 Y\n0.750000 0.183022 0.991811 Y\n0.750000 0.620542 0.030772 O\n0.750000 0.283587 0.130843 O\n0.750000 0.938029 0.070776 O\n0.250000 0.684822 0.181972 O\n0.250000 0.348365 0.283346 O\n0.250000 0.988693 0.271179 O\n0.750000 0.033913 0.426429 O\n0.750000 0.702477 0.370313 O\n0.750000 0.373480 0.465233 O\n0.250000 0.626520 0.534767 O\n0.250000 0.297523 0.629687 O\n0.250000 0.966087 0.573571 O\n0.750000 0.011307 0.728821 O\n0.750000 0.651635 0.716654 O\n0.750000 0.315178 0.818028 O\n0.250000 0.061971 0.929224 O\n0.250000 0.716413 0.869157 O\n0.250000 0.379458 0.969228 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 5.198378391728842,
"density_atomic": 0.06931796703676847,
"volume": 432.78822623414555,
"volume_molar": 8.68770539217583,
"formula_full": "Y12 O18",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -284.21199218,
"energy_per_atom": -9.473733072666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.84599218,
"band_gap": 3.5727,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.278000Z",
"spacegroup": 11
},
{
"id": "mp-1203059",
"created_at": "2022-09-04T14:42:53.408437Z",
"structure_string": "Li4 As12 H8 O36\n1.0\n8.815432 0.000000 0.000000\n0.000000 9.839734 0.000000\n0.000000 4.978672 9.021709\nLi As H O\n4 12 8 36\ndirect\n0.894112 0.875184 0.508177 Li\n0.605888 0.875184 0.008177 Li\n0.105888 0.124816 0.491823 Li\n0.394112 0.124816 0.991823 Li\n0.817071 0.570020 0.255899 As\n0.682929 0.570020 0.755899 As\n0.182929 0.429980 0.744101 As\n0.317071 0.429980 0.244101 As\n0.237488 0.903653 0.358839 As\n0.262512 0.903653 0.858839 As\n0.762512 0.096347 0.641161 As\n0.737488 0.096347 0.141161 As\n0.119913 0.578569 0.406449 As\n0.380087 0.578569 0.906449 As\n0.880087 0.421431 0.593551 As\n0.619913 0.421431 0.093551 As\n0.417904 0.761710 0.531271 H\n0.082096 0.761710 0.031271 H\n0.582096 0.238290 0.468729 H\n0.917904 0.238290 0.968729 H\n0.264404 0.160007 0.213323 H\n0.235596 0.160007 0.713323 H\n0.735596 0.839993 0.786677 H\n0.764404 0.839993 0.286677 H\n0.723526 0.737765 0.194503 O\n0.776474 0.737765 0.694503 O\n0.276474 0.262235 0.805497 O\n0.223526 0.262235 0.305497 O\n0.797709 0.479649 0.146925 O\n0.702291 0.479649 0.646925 O\n0.202291 0.520351 0.853075 O\n0.297709 0.520351 0.353075 O\n0.770666 0.422686 0.435439 O\n0.729334 0.422686 0.935439 O\n0.229334 0.577314 0.564561 O\n0.270666 0.577314 0.064561 O\n0.017239 0.592030 0.238933 O\n0.482761 0.592030 0.738933 O\n0.982761 0.407970 0.761067 O\n0.517239 0.407970 0.261067 O\n0.114199 0.933312 0.465353 O\n0.385801 0.933312 0.965353 O\n0.885801 0.066688 0.534647 O\n0.614199 0.066688 0.034647 O\n0.421609 0.849925 0.429893 O\n0.078391 0.849925 0.929893 O\n0.578391 0.150075 0.570107 O\n0.921609 0.150075 0.070107 O\n0.278110 0.071188 0.190878 O\n0.221890 0.071188 0.690878 O\n0.721890 0.928812 0.809122 O\n0.778110 0.928812 0.309122 O\n0.168932 0.784628 0.288508 O\n0.331068 0.784628 0.788508 O\n0.831068 0.215372 0.711492 O\n0.668932 0.215372 0.211492 O\n0.940005 0.625269 0.472340 O\n0.559995 0.625269 0.972340 O\n0.059995 0.374731 0.527660 O\n0.440005 0.374731 0.027660 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"As",
"H",
"O"
],
"chemical_system": "As-H-Li-O",
"density": 3.20596679596152,
"density_atomic": 0.07667176798881353,
"volume": 782.556625129005,
"volume_molar": 7.854443581995702,
"formula_full": "Li4 As12 H8 O36",
"formula_reduced": "LiAs3H2O9",
"formula_anonymous": "AB2C3D9",
"energy": -368.59389596000005,
"energy_per_atom": -6.143231599333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.86189596,
"band_gap": 2.8119,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.733000Z",
"spacegroup": 14
},
{
"id": "mp-1209497",
"created_at": "2022-09-04T14:42:53.362654Z",
"structure_string": "Rb8 Si8 Se20\n1.0\n8.157453 8.142190 0.000000\n-8.157453 8.142190 0.000000\n0.000000 2.549228 9.231384\nRb Si Se\n8 8 20\ndirect\n0.290221 0.021256 0.620927 Rb\n0.709779 0.978744 0.379073 Rb\n0.978744 0.709779 0.879073 Rb\n0.021256 0.290221 0.120927 Rb\n0.559899 0.708632 0.872080 Rb\n0.440101 0.291368 0.127920 Rb\n0.291368 0.440101 0.627920 Rb\n0.708632 0.559899 0.372080 Rb\n0.639928 0.230546 0.616149 Si\n0.360072 0.769454 0.383851 Si\n0.769454 0.360072 0.883851 Si\n0.230546 0.639928 0.116149 Si\n0.766525 0.027518 0.899309 Si\n0.233475 0.972482 0.100691 Si\n0.972482 0.233475 0.600691 Si\n0.027518 0.766525 0.399309 Si\n0.744164 0.175946 0.038077 Se\n0.255836 0.824054 0.961923 Se\n0.824054 0.255836 0.461923 Se\n0.175946 0.744164 0.538077 Se\n0.615205 0.045247 0.765071 Se\n0.384795 0.954753 0.234929 Se\n0.954753 0.384795 0.734929 Se\n0.045247 0.615205 0.265071 Se\n0.618371 0.381629 0.750000 Se\n0.381629 0.618371 0.250000 Se\n0.492071 0.746651 0.524739 Se\n0.507929 0.253349 0.475261 Se\n0.253349 0.507929 0.975261 Se\n0.746651 0.492071 0.024739 Se\n0.742448 0.855944 0.048493 Se\n0.257552 0.144056 0.951507 Se\n0.144056 0.257552 0.451507 Se\n0.855944 0.742448 0.548493 Se\n0.952424 0.047576 0.750000 Se\n0.047576 0.952424 0.250000 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Si",
"Se"
],
"chemical_system": "Rb-Se-Si",
"density": 3.368539384060982,
"density_atomic": 0.02935687850890528,
"volume": 1226.2884144538582,
"volume_molar": 20.513559567217648,
"formula_full": "Rb8 Si8 Se20",
"formula_reduced": "Rb2Si2Se5",
"formula_anonymous": "A2B2C5",
"energy": -160.63786199,
"energy_per_atom": -4.462162833055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.19786199000004,
"band_gap": 2.3052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.445000Z",
"spacegroup": 15
},
{
"id": "mp-26856",
"created_at": "2022-09-04T14:42:53.376337Z",
"structure_string": "Li4 Sn4 P16 O48\n1.0\n9.557852 0.000000 0.000000\n0.000000 9.557852 0.000000\n0.000000 0.000000 9.517583\nLi Sn P O\n4 4 16 48\ndirect\n0.250000 0.750000 0.250000 Li\n0.750000 0.250000 0.250000 Li\n0.250000 0.250000 0.750000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.500000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n0.500000 0.000000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.000000 0.223039 0.000000 P\n0.723039 0.500000 0.500000 P\n0.783783 0.000000 0.500000 P\n0.000000 0.783783 0.500000 P\n0.000000 0.776961 0.000000 P\n0.716217 0.500000 0.000000 P\n0.276961 0.500000 0.500000 P\n0.500000 0.723039 0.500000 P\n0.216217 0.000000 0.500000 P\n0.223039 0.000000 0.000000 P\n0.500000 0.276961 0.500000 P\n0.500000 0.283783 0.000000 P\n0.500000 0.716217 0.000000 P\n0.776961 0.000000 0.000000 P\n0.000000 0.216217 0.500000 P\n0.283783 0.500000 0.000000 P\n0.799868 0.563691 0.378478 O\n0.200132 0.563691 0.621522 O\n0.384015 0.615985 0.433444 O\n0.610776 0.389224 0.927723 O\n0.792808 0.572634 0.882411 O\n0.063691 0.700132 0.878478 O\n0.572634 0.792808 0.882411 O\n0.436309 0.200132 0.378478 O\n0.563691 0.200132 0.621522 O\n0.110776 0.889224 0.572277 O\n0.072634 0.707192 0.382411 O\n0.200132 0.436309 0.378478 O\n0.436309 0.799868 0.621522 O\n0.799868 0.436309 0.621522 O\n0.563691 0.799868 0.378478 O\n0.292808 0.927366 0.382411 O\n0.936309 0.299868 0.878478 O\n0.115985 0.884015 0.066556 O\n0.110776 0.110776 0.427723 O\n0.389224 0.389224 0.072277 O\n0.927366 0.707192 0.617589 O\n0.207192 0.427366 0.882411 O\n0.299868 0.936309 0.878478 O\n0.792808 0.427366 0.117589 O\n0.292808 0.072634 0.617589 O\n0.384015 0.384015 0.566556 O\n0.936309 0.700132 0.121522 O\n0.063691 0.299868 0.121522 O\n0.389224 0.610776 0.927723 O\n0.427366 0.792808 0.117589 O\n0.884015 0.884015 0.933444 O\n0.572634 0.207192 0.117589 O\n0.615985 0.384015 0.433444 O\n0.700132 0.063691 0.878478 O\n0.072634 0.292808 0.617589 O\n0.889224 0.889224 0.427723 O\n0.207192 0.572634 0.117589 O\n0.927366 0.292808 0.382411 O\n0.707192 0.927366 0.617589 O\n0.615985 0.615985 0.566556 O\n0.884015 0.115985 0.066556 O\n0.610776 0.610776 0.072277 O\n0.299868 0.063691 0.121522 O\n0.115985 0.115985 0.933444 O\n0.707192 0.072634 0.382411 O\n0.889224 0.110776 0.572277 O\n0.700132 0.936309 0.121522 O\n0.427366 0.207192 0.882411 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.3731117812406355,
"density_atomic": 0.08281046453959479,
"volume": 869.4553327324243,
"volume_molar": 7.272197775343464,
"formula_full": "Li4 Sn4 P16 O48",
"formula_reduced": "LiSn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -525.1581782000001,
"energy_per_atom": -7.293863586111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.1821782,
"band_gap": 0.0161999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0013816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.248000Z",
"spacegroup": 134
},
{
"id": "mp-1035614",
"created_at": "2022-09-04T14:42:53.461301Z",
"structure_string": "K1 Mg14 Ga1 O16\n1.0\n8.657878 0.000000 0.000000\n0.000000 8.538415 0.000000\n0.000000 0.000000 4.403047\nK Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.247078 0.500000 Mg\n-0.000000 0.752922 0.500000 Mg\n0.500000 0.248527 0.500000 Mg\n0.500000 0.751473 0.500000 Mg\n0.252150 -0.000000 0.500000 Mg\n0.251603 0.500000 0.500000 Mg\n0.747850 -0.000000 0.500000 Mg\n0.748397 0.500000 0.500000 Mg\n0.255663 0.247764 -0.000000 Mg\n0.255663 0.752236 0.000000 Mg\n0.744337 0.247764 -0.000000 Mg\n0.744337 0.752236 0.000000 Mg\n-0.000000 0.500000 -0.000000 Ga\n0.274719 -0.000000 -0.000000 O\n0.247590 0.500000 -0.000000 O\n0.725281 -0.000000 -0.000000 O\n0.752410 0.500000 -0.000000 O\n0.248904 0.251319 0.500000 O\n0.248904 0.748681 0.500000 O\n0.751096 0.251319 0.500000 O\n0.751096 0.748681 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281863 -0.000000 O\n-0.000000 0.718137 0.000000 O\n0.500000 0.257589 -0.000000 O\n0.500000 0.742411 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-K-Mg-O",
"density": 3.5970501926309426,
"density_atomic": 0.09831231796619114,
"volume": 325.49329180708116,
"volume_molar": 6.125520061556243,
"formula_full": "K1 Mg14 Ga1 O16",
"formula_reduced": "KMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -195.99587839,
"energy_per_atom": -6.1248711996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.00387839,
"band_gap": 7.1296,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.061000Z",
"spacegroup": 47
},
{
"id": "mp-1100476",
"created_at": "2022-09-04T14:42:53.466086Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.753047 0.000000 0.000000\n0.000000 5.845489 0.000000\n0.000000 0.079641 8.825486\nLi Mn O\n9 7 16\ndirect\n0.745583 0.752048 0.240934 Li\n0.745583 0.247952 0.759066 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.254417 0.247952 0.759066 Li\n0.254417 0.752048 0.240934 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.251189 0.246360 0.240639 Mn\n0.000000 0.500000 0.500000 Mn\n0.748811 0.246360 0.240639 Mn\n0.748811 0.753640 0.759361 Mn\n0.500000 0.500000 0.500000 Mn\n0.251189 0.753640 0.759361 Mn\n0.761461 0.764255 0.987135 O\n0.749274 0.272302 0.494235 O\n0.500000 0.024171 0.255267 O\n0.500000 0.519152 0.755915 O\n0.250726 0.272302 0.494235 O\n0.238539 0.764255 0.987135 O\n0.000000 0.525815 0.749989 O\n0.000000 0.016474 0.257102 O\n0.749274 0.727698 0.505765 O\n0.761461 0.235745 0.012865 O\n0.500000 0.975829 0.744733 O\n0.500000 0.480848 0.244085 O\n0.238539 0.235745 0.012865 O\n0.250726 0.727698 0.505765 O\n0.000000 0.474185 0.250011 O\n0.000000 0.983526 0.742898 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.933352856705475,
"density_atomic": 0.10781832443219475,
"volume": 296.79556020298105,
"volume_molar": 5.585452001516893,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.21675249,
"energy_per_atom": -7.1317735153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.54875249,
"band_gap": 0.0148999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0041021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.745000Z",
"spacegroup": 10
},
{
"id": "mp-27790",
"created_at": "2022-09-04T14:42:53.530262Z",
"structure_string": "Ba4 Ti20 O44\n1.0\n14.244505 0.000000 0.000000\n0.000000 7.624841 0.000000\n0.000000 6.501776 7.653885\nBa Ti O\n4 20 44\ndirect\n0.582192 0.035207 0.263932 Ba\n0.082192 0.964793 0.236068 Ba\n0.417808 0.964793 0.736068 Ba\n0.917808 0.035207 0.763932 Ba\n0.490102 0.477969 0.269535 Ti\n0.990102 0.522031 0.230465 Ti\n0.509898 0.522031 0.730465 Ti\n0.009898 0.477969 0.769535 Ti\n0.839539 0.704130 0.550975 Ti\n0.339539 0.295870 0.949025 Ti\n0.160461 0.295870 0.449025 Ti\n0.660461 0.704130 0.050975 Ti\n0.824901 0.490381 0.929767 Ti\n0.324901 0.509619 0.570233 Ti\n0.175099 0.509619 0.070233 Ti\n0.675099 0.490381 0.429767 Ti\n0.839671 0.976200 0.154653 Ti\n0.339671 0.023800 0.345347 Ti\n0.160329 0.023800 0.845347 Ti\n0.660329 0.976200 0.654653 Ti\n0.823580 0.238950 0.309723 Ti\n0.323580 0.761050 0.190277 Ti\n0.176420 0.761050 0.690277 Ti\n0.676420 0.238950 0.809723 Ti\n0.928157 0.787267 0.171207 O\n0.428157 0.212733 0.328793 O\n0.071843 0.212733 0.828793 O\n0.571843 0.787267 0.671207 O\n0.896016 0.980142 0.339653 O\n0.396016 0.019858 0.160347 O\n0.103984 0.019858 0.660347 O\n0.603984 0.980142 0.839653 O\n0.902075 0.498904 0.087166 O\n0.402075 0.501096 0.412834 O\n0.097925 0.501096 0.912834 O\n0.597925 0.498904 0.587166 O\n0.912852 0.246401 0.975095 O\n0.412852 0.753599 0.524905 O\n0.087148 0.753599 0.024905 O\n0.587148 0.246401 0.475095 O\n0.908788 0.700670 0.728073 O\n0.926190 0.493883 0.607021 O\n0.073810 0.506117 0.392979 O\n0.573810 0.493883 0.107021 O\n0.916589 0.280516 0.415334 O\n0.416589 0.719484 0.084666 O\n0.083411 0.719484 0.584666 O\n0.583411 0.280516 0.915334 O\n0.748158 0.989216 0.005147 O\n0.248158 0.010784 0.494853 O\n0.251842 0.010784 0.994853 O\n0.751842 0.989216 0.505147 O\n0.740776 0.731469 0.875435 O\n0.240776 0.268531 0.624565 O\n0.259224 0.268531 0.124565 O\n0.759224 0.731469 0.375435 O\n0.759136 0.478832 0.756737 O\n0.259136 0.521168 0.743263 O\n0.240864 0.521168 0.243263 O\n0.740864 0.478832 0.256737 O\n0.739627 0.234265 0.628753 O\n0.239627 0.765735 0.871247 O\n0.260373 0.765735 0.371247 O\n0.760373 0.234265 0.128753 O\n0.591212 0.700670 0.228073 O\n0.091212 0.299330 0.271927 O\n0.408788 0.299330 0.771927 O\n0.426190 0.506117 0.892979 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.4157392487701745,
"density_atomic": 0.08179915667531447,
"volume": 831.3044139307269,
"volume_molar": 7.362106169264916,
"formula_full": "Ba4 Ti20 O44",
"formula_reduced": "BaTi5O11",
"formula_anonymous": "AB5C11",
"energy": -622.1921505199999,
"energy_per_atom": -9.149884566470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -591.96415052,
"band_gap": 2.6235000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.334000Z",
"spacegroup": 14
},
{
"id": "mp-557046",
"created_at": "2022-09-04T14:42:57.583826Z",
"structure_string": "K24 V8 P16 O64\n1.0\n11.290167 0.000000 0.000000\n0.000000 9.730154 0.000000\n0.000000 9.671138 15.677124\nK V P O\n24 8 16 64\ndirect\n0.077461 0.433546 0.680939 K\n0.619916 0.709734 0.992746 K\n0.360925 0.443797 0.740385 K\n0.099791 0.740258 0.998723 K\n0.139075 0.443797 0.240385 K\n0.118124 0.982690 0.420914 K\n0.380084 0.290266 0.007254 K\n0.597875 0.961210 0.745641 K\n0.422539 0.433546 0.180939 K\n0.402125 0.038790 0.254359 K\n0.880084 0.709734 0.492746 K\n0.400209 0.740258 0.498723 K\n0.860925 0.556203 0.759615 K\n0.639075 0.556203 0.259615 K\n0.599791 0.259742 0.501277 K\n0.381876 0.982690 0.920914 K\n0.902125 0.961210 0.245641 K\n0.922539 0.566454 0.319061 K\n0.577461 0.566454 0.819061 K\n0.119916 0.290266 0.507254 K\n0.097875 0.038790 0.754359 K\n0.900209 0.259742 0.001277 K\n0.618124 0.017310 0.079086 K\n0.881876 0.017310 0.579086 K\n0.131220 0.553501 0.868204 V\n0.368780 0.553501 0.368204 V\n0.844043 0.038714 0.886206 V\n0.344043 0.961286 0.613794 V\n0.155957 0.961286 0.113794 V\n0.631220 0.446499 0.631796 V\n0.655957 0.038714 0.386206 V\n0.868780 0.446499 0.131796 V\n0.861150 0.210269 0.353982 P\n0.376681 0.176721 0.399956 P\n0.361150 0.789731 0.146018 P\n0.123319 0.176721 0.899956 P\n0.360118 0.328050 0.591672 P\n0.860118 0.671950 0.908328 P\n0.876681 0.823279 0.100044 P\n0.639882 0.671950 0.408328 P\n0.139882 0.328050 0.091672 P\n0.638850 0.210269 0.853982 P\n0.623319 0.823279 0.600044 P\n0.336500 0.721725 0.835633 P\n0.836500 0.278275 0.664367 P\n0.138850 0.789731 0.646018 P\n0.163500 0.721725 0.335633 P\n0.663500 0.278275 0.164367 P\n0.456784 0.786425 0.087546 O\n0.742261 0.684816 0.864585 O\n0.655561 0.553744 0.506630 O\n0.316323 0.546122 0.852302 O\n0.518168 0.931257 0.593234 O\n0.932357 0.274644 0.606697 O\n0.209714 0.764779 0.852899 O\n0.956784 0.213575 0.412454 O\n0.042509 0.399276 0.122435 O\n0.816323 0.453878 0.647698 O\n0.846472 0.040014 0.365184 O\n0.957491 0.600724 0.877565 O\n0.306618 0.088985 0.487118 O\n0.123124 0.834339 0.241486 O\n0.876876 0.165661 0.758514 O\n0.542509 0.600724 0.377565 O\n0.981832 0.931257 0.093234 O\n0.073337 0.342232 0.880479 O\n0.567643 0.274644 0.106697 O\n0.290286 0.764779 0.352899 O\n0.733234 0.243617 0.376492 O\n0.209100 0.199978 0.829511 O\n0.543216 0.213575 0.912454 O\n0.155561 0.446256 0.993370 O\n0.926663 0.657768 0.119521 O\n0.595982 0.838798 0.390405 O\n0.709100 0.800022 0.670489 O\n0.481832 0.068743 0.406766 O\n0.376876 0.834339 0.741486 O\n0.893676 0.344265 0.260656 O\n0.043216 0.786425 0.587546 O\n0.426663 0.342232 0.380479 O\n0.067643 0.725356 0.393303 O\n0.709714 0.235221 0.647101 O\n0.766766 0.243617 0.876492 O\n0.623124 0.165661 0.258514 O\n0.344439 0.446256 0.493370 O\n0.904018 0.838798 0.890405 O\n0.757739 0.684816 0.364585 O\n0.106324 0.655735 0.739344 O\n0.193382 0.088985 0.987118 O\n0.257739 0.315184 0.135415 O\n0.606324 0.344265 0.760656 O\n0.432357 0.725356 0.893303 O\n0.404018 0.161202 0.609595 O\n0.266766 0.756383 0.623508 O\n0.346472 0.959986 0.134816 O\n0.653528 0.040014 0.865184 O\n0.183677 0.546122 0.352302 O\n0.806618 0.911015 0.012882 O\n0.693382 0.911015 0.512882 O\n0.233234 0.756383 0.123508 O\n0.683677 0.453878 0.147698 O\n0.018168 0.068743 0.906766 O\n0.573337 0.657768 0.619521 O\n0.242261 0.315184 0.635415 O\n0.153528 0.959986 0.634816 O\n0.095982 0.161202 0.109595 O\n0.393676 0.655735 0.239344 O\n0.457491 0.399276 0.622435 O\n0.790900 0.800022 0.170489 O\n0.844439 0.553744 0.006630 O\n0.290900 0.199978 0.329511 O\n0.790286 0.235221 0.147101 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"V",
"P",
"O"
],
"chemical_system": "K-O-P-V",
"density": 2.762821844460287,
"density_atomic": 0.06503266468162289,
"volume": 1722.211454017957,
"volume_molar": 9.260178388018218,
"formula_full": "K24 V8 P16 O64",
"formula_reduced": "K3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -786.57663188,
"energy_per_atom": -7.023005641785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.00863188,
"band_gap": 1.9769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0444284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.920000Z",
"spacegroup": 14
}
]
}