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=nelements&page=10236",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=10234",
"results": [
{
"id": "mp-1078410",
"created_at": "2022-09-04T14:45:11.150608Z",
"structure_string": "Ba2 Zn1 Te1 O6\n1.0\n0.000000 4.131510 4.131510\n4.131510 0.000000 4.131510\n4.131510 4.131510 0.000000\nBa Zn Te O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Te\n0.738351 0.738351 0.261649 O\n0.261649 0.738351 0.261649 O\n0.738351 0.261649 0.261649 O\n0.261649 0.261649 0.738351 O\n0.738351 0.261649 0.738351 O\n0.261649 0.738351 0.738351 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"Te",
"O"
],
"chemical_system": "Ba-O-Te-Zn",
"density": 6.636046659826348,
"density_atomic": 0.0708995664566448,
"volume": 141.04458602176385,
"volume_molar": 8.493903504589904,
"formula_full": "Ba2 Zn1 Te1 O6",
"formula_reduced": "Ba2ZnTeO6",
"formula_anonymous": "ABC2D6",
"energy": -61.60365751,
"energy_per_atom": -6.160365751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.481657510000005,
"band_gap": 0.4443999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.07e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.213000Z",
"spacegroup": 225
},
{
"id": "mp-1198639",
"created_at": "2022-09-04T14:45:12.108574Z",
"structure_string": "K6 Ag4 P10 O40\n1.0\n-7.335759 0.000000 0.000000\n2.452505 10.172531 0.000000\n-0.287786 -2.719099 -13.988410\nK Ag P O\n6 4 10 40\ndirect\n0.596488 0.957622 0.111837 K\n0.403512 0.042378 0.888163 K\n0.341468 0.369453 0.741893 K\n0.658532 0.630547 0.258107 K\n0.239912 0.784909 0.478951 K\n0.760088 0.215091 0.521049 K\n0.697618 0.530508 0.946784 Ag\n0.302382 0.469492 0.053216 Ag\n0.206634 0.157806 0.138285 Ag\n0.793366 0.842194 0.861715 Ag\n0.682986 0.327972 0.095197 P\n0.317014 0.672028 0.904803 P\n0.067116 0.807802 0.039690 P\n0.932884 0.192198 0.960310 P\n0.811537 0.260309 0.781997 P\n0.188463 0.739691 0.218003 P\n0.808560 0.506550 0.722704 P\n0.191440 0.493450 0.277296 P\n0.153884 0.722572 0.729639 P\n0.846116 0.277428 0.270361 P\n0.351462 0.538579 0.917063 O\n0.648538 0.461421 0.082937 O\n0.133890 0.689104 0.966441 O\n0.866110 0.310896 0.033559 O\n0.757900 0.360852 0.204388 O\n0.242100 0.639148 0.795612 O\n0.470655 0.796971 0.925144 O\n0.529345 0.203029 0.074856 O\n0.870986 0.804651 0.006333 O\n0.129014 0.195349 0.993667 O\n0.782622 0.064954 0.948532 O\n0.217378 0.935046 0.051468 O\n0.963500 0.251173 0.863053 O\n0.036500 0.748827 0.136947 O\n0.624446 0.264193 0.826347 O\n0.375554 0.735807 0.173653 O\n0.169469 0.834965 0.307516 O\n0.830531 0.165035 0.692484 O\n0.079876 0.586986 0.232342 O\n0.920124 0.413014 0.767658 O\n0.726216 0.589217 0.804820 O\n0.273784 0.410783 0.195180 O\n0.679242 0.421739 0.643370 O\n0.320758 0.578261 0.356630 O\n0.090613 0.834965 0.794379 O\n0.909387 0.165035 0.205621 O\n0.713580 0.246033 0.348252 O\n0.286420 0.753967 0.651748 O\n0.978821 0.604024 0.679300 O\n0.021179 0.395976 0.320700 O\n0.310465 0.115453 0.255054 O\n0.689535 0.884547 0.744946 O\n0.741202 0.876001 0.449787 O\n0.258798 0.123999 0.550213 O\n0.835600 0.918524 0.377892 O\n0.164400 0.081476 0.622108 O\n0.606695 0.470360 0.416655 O\n0.393305 0.529640 0.583345 O\n0.836765 0.853469 0.518402 O\n0.163235 0.146531 0.481598 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-K-O-P",
"density": 2.5703240480207623,
"density_atomic": 0.057478949237202634,
"volume": 1043.8604184010665,
"volume_molar": 10.477123955672862,
"formula_full": "K6 Ag4 P10 O40",
"formula_reduced": "K3Ag2(PO4)5",
"formula_anonymous": "A2B3C5D20",
"energy": -353.84946025,
"energy_per_atom": -5.897491004166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.84946025,
"band_gap": 0.0214999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4217562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.299000Z",
"spacegroup": 2
},
{
"id": "mp-765091",
"created_at": "2022-09-04T14:45:12.113885Z",
"structure_string": "V8 Cu16 H8 O40\n1.0\n6.117549 0.000000 0.000000\n0.000000 8.591785 0.000000\n0.000000 0.000000 15.165821\nV Cu H O\n8 16 8 40\ndirect\n0.250000 0.813432 0.079369 V\n0.750000 0.471973 0.154046 V\n0.250000 0.971973 0.345954 V\n0.750000 0.313432 0.420631 V\n0.250000 0.686568 0.579369 V\n0.750000 0.028027 0.654046 V\n0.250000 0.528027 0.845954 V\n0.750000 0.186568 0.920631 V\n0.250000 0.414622 0.073212 Cu\n0.505264 0.130150 0.137797 Cu\n0.994736 0.130150 0.137797 Cu\n0.750000 0.849625 0.215394 Cu\n0.250000 0.349625 0.284606 Cu\n0.005264 0.630150 0.362203 Cu\n0.494736 0.630150 0.362203 Cu\n0.750000 0.914622 0.426788 Cu\n0.250000 0.085378 0.573212 Cu\n0.505264 0.369850 0.637797 Cu\n0.994736 0.369850 0.637797 Cu\n0.750000 0.650375 0.715394 Cu\n0.250000 0.150375 0.784606 Cu\n0.005264 0.869850 0.862203 Cu\n0.494736 0.869850 0.862203 Cu\n0.750000 0.585378 0.926788 Cu\n0.250000 0.144856 0.002096 H\n0.250000 0.613379 0.221172 H\n0.750000 0.113379 0.278828 H\n0.750000 0.644856 0.497904 H\n0.250000 0.355144 0.502096 H\n0.250000 0.886621 0.721172 H\n0.750000 0.386621 0.778828 H\n0.750000 0.855144 0.997904 H\n0.750000 0.172723 0.032521 O\n0.750000 0.545124 0.050783 O\n0.250000 0.184551 0.063101 O\n0.250000 0.620631 0.115357 O\n0.010130 0.903508 0.121193 O\n0.489870 0.903508 0.121193 O\n0.506919 0.355188 0.171772 O\n0.993081 0.355188 0.171772 O\n0.750000 0.077309 0.215061 O\n0.750000 0.628864 0.227911 O\n0.250000 0.128864 0.272089 O\n0.250000 0.577309 0.284939 O\n0.006919 0.855188 0.328228 O\n0.493081 0.855188 0.328228 O\n0.510130 0.403508 0.378807 O\n0.989870 0.403508 0.378807 O\n0.750000 0.120631 0.384643 O\n0.750000 0.684551 0.436899 O\n0.250000 0.045124 0.449217 O\n0.250000 0.672723 0.467479 O\n0.750000 0.327277 0.532521 O\n0.750000 0.954876 0.550783 O\n0.250000 0.315449 0.563101 O\n0.250000 0.879369 0.615357 O\n0.010130 0.596492 0.621193 O\n0.489870 0.596492 0.621193 O\n0.506919 0.144812 0.671772 O\n0.993081 0.144812 0.671772 O\n0.750000 0.422691 0.715061 O\n0.750000 0.871136 0.727911 O\n0.250000 0.371136 0.772089 O\n0.250000 0.922691 0.784939 O\n0.006919 0.644812 0.828228 O\n0.493081 0.644812 0.828228 O\n0.510130 0.096492 0.878807 O\n0.989870 0.096492 0.878807 O\n0.750000 0.379369 0.884643 O\n0.750000 0.815449 0.936899 O\n0.250000 0.454876 0.949217 O\n0.250000 0.827277 0.967479 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"V",
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O-V",
"density": 4.316945017184432,
"density_atomic": 0.0903245305989506,
"volume": 797.1256481773125,
"volume_molar": 6.667226189902796,
"formula_full": "V8 Cu16 H8 O40",
"formula_reduced": "VCu2HO5",
"formula_anonymous": "ABC2D5",
"energy": -470.45023624,
"energy_per_atom": -6.534031058888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.37023624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0013023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.575000Z",
"spacegroup": 62
},
{
"id": "mp-756532",
"created_at": "2022-09-04T14:45:12.125610Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n-4.976728 0.000000 0.000000\n-2.390847 -4.729948 0.000000\n-0.069849 -0.017473 6.469228\nLi Cr P O\n2 2 2 8\ndirect\n0.311416 0.338206 0.750979 Li\n0.651872 0.667669 0.246231 Li\n0.995672 0.001708 0.506206 Cr\n0.991320 0.003940 0.001242 Cr\n0.307254 0.381434 0.249479 P\n0.689099 0.626196 0.747504 P\n0.823555 0.286249 0.752056 O\n0.219735 0.276066 0.447847 O\n0.219736 0.280876 0.052373 O\n0.653541 0.288390 0.247139 O\n0.946762 0.721361 0.747258 O\n0.500834 0.731811 0.944420 O\n0.511254 0.724605 0.547925 O\n0.109381 0.721140 0.251844 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.3565170866161727,
"density_atomic": 0.09193382009205654,
"volume": 152.28345766532178,
"volume_molar": 6.550517267714777,
"formula_full": "Li2 Cr2 P2 O8",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -108.24921956,
"energy_per_atom": -7.732087111428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.75521956,
"band_gap": 1.8077,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.241000Z",
"spacegroup": 6
},
{
"id": "mp-1027451",
"created_at": "2022-09-04T14:45:11.122121Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n1.681818 -2.912995 0.000000\n1.681818 2.912995 0.000000\n0.000000 0.000000 39.785981\nTe Mo W S\n4 3 1 4\ndirect\n0.333333 0.666667 0.327868 Te\n0.666667 0.333333 0.423418 Te\n0.666667 0.333333 0.518858 Te\n0.333333 0.666667 0.232982 Te\n0.333333 0.666667 0.093861 Mo\n0.666667 0.333333 0.280412 Mo\n0.666667 0.333333 0.657495 Mo\n0.333333 0.666667 0.471147 W\n0.333333 0.666667 0.695528 S\n0.666667 0.333333 0.055853 S\n0.666667 0.333333 0.131879 S\n0.333333 0.666667 0.619448 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.729535157410703,
"density_atomic": 0.03078239764083012,
"volume": 389.8331812880964,
"volume_molar": 19.56358575529596,
"formula_full": "Te4 Mo3 W1 S4",
"formula_reduced": "Te4Mo3WS4",
"formula_anonymous": "AB3C4D4",
"energy": -83.63548849,
"energy_per_atom": -6.969624040833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.93548849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.611000Z",
"spacegroup": 156
},
{
"id": "mp-554752",
"created_at": "2022-09-04T14:45:12.575806Z",
"structure_string": "Rb2 Li14 Si4 O16\n1.0\n3.204797 7.879133 0.000000\n-3.204797 7.879133 0.000000\n0.000000 0.070690 7.828949\nRb Li Si O\n2 14 4 16\ndirect\n0.244826 0.244826 0.530473 Rb\n0.755174 0.755174 0.469527 Rb\n0.678605 0.187267 0.631394 Li\n0.812733 0.321395 0.368606 Li\n0.187267 0.678605 0.631394 Li\n0.932263 0.932263 0.286973 Li\n0.073043 0.557369 0.129572 Li\n0.321395 0.812733 0.368606 Li\n0.067737 0.067737 0.713027 Li\n0.500000 0.500000 0.000000 Li\n0.557369 0.073043 0.129572 Li\n0.642324 0.642324 0.135438 Li\n0.442631 0.926957 0.870428 Li\n0.926957 0.442631 0.870428 Li\n0.357676 0.357676 0.864562 Li\n0.000000 0.000000 0.000000 Li\n0.429362 0.429362 0.292714 Si\n0.570638 0.570638 0.707286 Si\n0.853424 0.853424 0.859983 Si\n0.146576 0.146576 0.140017 Si\n0.872218 0.872218 0.068304 O\n0.381301 0.815093 0.606293 O\n0.947848 0.947848 0.763532 O\n0.467474 0.467474 0.749851 O\n0.979204 0.413661 0.193788 O\n0.615956 0.615956 0.897894 O\n0.052152 0.052152 0.236468 O\n0.127782 0.127782 0.931696 O\n0.586339 0.020796 0.806212 O\n0.184907 0.618699 0.393707 O\n0.384044 0.384044 0.102106 O\n0.618699 0.184907 0.393707 O\n0.815093 0.381301 0.606293 O\n0.020796 0.586339 0.806212 O\n0.413661 0.979204 0.193788 O\n0.532526 0.532526 0.250149 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Si",
"O"
],
"chemical_system": "Li-O-Rb-Si",
"density": 2.6729787909899723,
"density_atomic": 0.09105212465587831,
"volume": 395.37792375584996,
"volume_molar": 6.613948639595212,
"formula_full": "Rb2 Li14 Si4 O16",
"formula_reduced": "RbLi7(SiO4)2",
"formula_anonymous": "AB2C7D8",
"energy": -224.39676724,
"energy_per_atom": -6.233243534444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.40476724,
"band_gap": 4.7906,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007615,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.229000Z",
"spacegroup": 12
},
{
"id": "mp-1197707",
"created_at": "2022-09-04T14:45:12.019336Z",
"structure_string": "Si12 C16 N4 O38\n1.0\n-4.396656 4.575288 13.486819\n4.396656 -4.575288 13.486819\n4.396656 4.575288 -13.486819\nSi C N O\n12 16 4 38\ndirect\n0.717521 0.717521 0.000000 Si\n0.717521 0.217521 0.500000 Si\n0.020847 0.896786 0.312903 Si\n0.583883 0.707944 0.687097 Si\n0.020847 0.207944 0.624060 Si\n0.583883 0.396786 0.375940 Si\n0.382364 0.747209 0.797275 Si\n0.949934 0.585089 0.202725 Si\n0.382364 0.085089 0.135155 Si\n0.949934 0.247209 0.864845 Si\n0.249537 0.749537 0.500000 Si\n0.249537 0.249537 0.000000 Si\n0.380501 0.383856 0.666827 C\n0.717028 0.713673 0.333173 C\n0.380501 0.213673 0.496645 C\n0.717028 0.883856 0.503355 C\n0.447498 0.268417 0.679082 C\n0.589335 0.768417 0.320918 C\n0.359280 0.380664 0.478616 C\n0.902048 0.880664 0.521384 C\n0.965049 0.577683 0.887366 C\n0.690317 0.077683 0.112634 C\n0.125160 0.768616 0.131769 C\n0.636847 0.993391 0.868231 C\n0.125160 0.493391 0.856543 C\n0.636847 0.268616 0.143457 C\n0.036276 0.633497 0.902779 C\n0.730719 0.133497 0.097221 C\n0.306448 0.327598 0.478850 N\n0.848748 0.827598 0.521150 N\n0.143278 0.598181 0.045097 N\n0.553083 0.098181 0.954903 N\n0.569335 0.768208 0.978989 O\n0.789220 0.590346 0.021011 O\n0.569335 0.090346 0.301127 O\n0.789220 0.268208 0.698873 O\n0.866356 0.843795 0.202931 O\n0.640865 0.663425 0.797069 O\n0.866356 0.163425 0.522561 O\n0.640865 0.343795 0.477439 O\n0.024315 0.081991 0.442325 O\n0.639666 0.581991 0.557675 O\n0.175439 0.876099 0.479479 O\n0.396620 0.695960 0.520521 O\n0.175439 0.195960 0.799341 O\n0.396620 0.376099 0.200659 O\n0.008529 0.812971 0.135302 O\n0.677669 0.873227 0.864698 O\n0.008529 0.373227 0.695558 O\n0.677669 0.312971 0.304442 O\n0.326357 0.886784 0.939573 O\n0.947212 0.386784 0.060427 O\n0.328364 0.538038 0.567494 O\n0.970544 0.760870 0.432506 O\n0.328364 0.260870 0.290326 O\n0.970544 0.038038 0.709674 O\n0.320899 0.810578 0.704767 O\n0.105810 0.616131 0.295233 O\n0.320899 0.116131 0.010321 O\n0.105810 0.310578 0.989679 O\n0.861235 0.536581 0.492476 O\n0.044105 0.368760 0.507524 O\n0.861235 0.868760 0.824655 O\n0.044105 0.036581 0.175345 O\n0.977763 0.477763 0.500000 O\n0.977763 0.977763 0.000000 O\n0.244708 0.704707 0.899904 O\n0.804803 0.344804 0.100096 O\n0.244708 0.844804 0.040001 O\n0.804803 0.204707 0.959999 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Si",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Si",
"density": 1.8257963501939138,
"density_atomic": 0.06450414093308988,
"volume": 1085.2016473269673,
"volume_molar": 9.336052961695534,
"formula_full": "Si12 C16 N4 O38",
"formula_reduced": "Si6C8N2O19",
"formula_anonymous": "A2B6C8D19",
"energy": -483.7660441600001,
"energy_per_atom": -6.910943488000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.32204416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2810839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.476000Z",
"spacegroup": 46
},
{
"id": "mp-1519613",
"created_at": "2022-09-04T14:45:11.130440Z",
"structure_string": "Ba2 Eu1 V1 O6\n1.0\n0.000000 -4.216395 -4.216395\n4.216395 0.000000 -4.216395\n4.216395 -4.216395 -0.000000\nBa Eu V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 V\n0.727074 0.272926 0.272926 O\n0.272926 0.727074 0.727074 O\n0.727074 0.272926 0.727074 O\n0.272926 0.727074 0.272926 O\n0.727074 0.727074 0.272926 O\n0.272926 0.272926 0.727074 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"V",
"O"
],
"chemical_system": "Ba-Eu-O-V",
"density": 6.352884862770208,
"density_atomic": 0.06670311802022542,
"volume": 149.9180292736517,
"volume_molar": 9.028274747477312,
"formula_full": "Ba2 Eu1 V1 O6",
"formula_reduced": "Ba2EuVO6",
"formula_anonymous": "ABC2D6",
"energy": -82.2485422,
"energy_per_atom": -8.224854220000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.4265422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.748000Z",
"spacegroup": 225
},
{
"id": "mp-706405",
"created_at": "2022-09-04T14:45:11.132670Z",
"structure_string": "Cd6 P12 H24 O48\n1.0\n8.288698 -8.203337 0.000000\n8.288698 8.203337 0.000000\n0.169842 0.000000 11.660549\nCd P H O\n6 12 24 48\ndirect\n0.632741 0.393234 0.854224 Cd\n0.854224 0.632741 0.393234 Cd\n0.393234 0.854224 0.632741 Cd\n0.367259 0.606766 0.145776 Cd\n0.145776 0.367259 0.606766 Cd\n0.606766 0.145776 0.367259 Cd\n0.366206 0.017623 0.278740 P\n0.278740 0.366206 0.017623 P\n0.017623 0.278740 0.366206 P\n0.633794 0.982377 0.721260 P\n0.721260 0.633794 0.982377 P\n0.982377 0.721260 0.633794 P\n0.207853 0.123926 0.458527 P\n0.458527 0.207853 0.123926 P\n0.123926 0.458527 0.207853 P\n0.792147 0.876074 0.541473 P\n0.541473 0.792147 0.876074 P\n0.876074 0.541473 0.792147 P\n0.780374 0.312997 0.559316 H\n0.559316 0.780374 0.312997 H\n0.312997 0.559316 0.780374 H\n0.219626 0.687003 0.440684 H\n0.440684 0.219626 0.687003 H\n0.687003 0.440684 0.219626 H\n0.663080 0.425970 0.277994 H\n0.277994 0.663080 0.425970 H\n0.425970 0.277994 0.663080 H\n0.336920 0.574030 0.722006 H\n0.722006 0.336920 0.574030 H\n0.574030 0.722006 0.336920 H\n0.517369 0.227482 0.944702 H\n0.944702 0.517369 0.227482 H\n0.227482 0.944702 0.517369 H\n0.482631 0.772518 0.055298 H\n0.055298 0.482631 0.772518 H\n0.772518 0.055298 0.482631 H\n0.878451 0.923889 0.216718 H\n0.216718 0.878451 0.923889 H\n0.923889 0.216718 0.878451 H\n0.121549 0.076111 0.783282 H\n0.783283 0.121549 0.076111 H\n0.076111 0.783282 0.121549 H\n0.874362 0.285590 0.355078 O\n0.355078 0.874362 0.285590 O\n0.285590 0.355078 0.874362 O\n0.125638 0.714410 0.644922 O\n0.644922 0.125638 0.714410 O\n0.714410 0.644922 0.125638 O\n0.993381 0.680378 0.509068 O\n0.509068 0.993381 0.680378 O\n0.680378 0.509068 0.993381 O\n0.006619 0.319622 0.490932 O\n0.490932 0.006619 0.319622 O\n0.319622 0.490932 0.006619 O\n0.203014 0.552939 0.237387 O\n0.237387 0.203014 0.552939 O\n0.552939 0.237387 0.203014 O\n0.796986 0.447061 0.762613 O\n0.762613 0.796986 0.447061 O\n0.447061 0.762613 0.796986 O\n0.000390 0.494778 0.166081 O\n0.166081 0.000390 0.494778 O\n0.494778 0.166081 0.000390 O\n0.999610 0.505222 0.833919 O\n0.833919 0.999610 0.505222 O\n0.505222 0.833919 0.999610 O\n0.380014 0.318752 0.109254 O\n0.109254 0.380014 0.318752 O\n0.318752 0.109254 0.380014 O\n0.619986 0.681248 0.890746 O\n0.890746 0.619986 0.681248 O\n0.681248 0.890746 0.619986 O\n0.380006 0.105755 0.165126 O\n0.165126 0.380006 0.105755 O\n0.105755 0.165126 0.380006 O\n0.619994 0.894245 0.834874 O\n0.834874 0.619994 0.894245 O\n0.894245 0.834874 0.619994 O\n0.235407 0.870549 0.244951 O\n0.244951 0.235407 0.870549 O\n0.870549 0.244951 0.235407 O\n0.764593 0.129451 0.755049 O\n0.755049 0.764593 0.129451 O\n0.129451 0.755049 0.764593 O\n0.229451 0.229561 0.994660 O\n0.994660 0.229451 0.229561 O\n0.229561 0.994660 0.229451 O\n0.770549 0.770439 0.005340 O\n0.005340 0.770549 0.770439 O\n0.770439 0.005340 0.770549 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-O-P",
"density": 1.925052906607118,
"density_atomic": 0.05675663592163592,
"volume": 1585.717661706788,
"volume_molar": 10.61046107157371,
"formula_full": "Cd6 P12 H24 O48",
"formula_reduced": "CdP2(HO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -482.72375122000005,
"energy_per_atom": -5.363597235777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.74775122,
"band_gap": 0.5767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3394757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.373000Z",
"spacegroup": 148
},
{
"id": "mp-773559",
"created_at": "2022-09-04T14:45:11.134587Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n9.791535 0.000000 0.000000\n4.894214 8.500228 0.000000\n0.029652 0.018949 13.989006\nLi V P O\n10 6 16 58\ndirect\n0.226371 0.091498 0.938953 Li\n0.094295 0.227076 0.441582 Li\n0.677802 0.093874 0.442343 Li\n0.680547 0.229645 0.937341 Li\n0.098712 0.674205 0.937895 Li\n0.772089 0.326292 0.564932 Li\n0.228614 0.676795 0.442152 Li\n0.323908 0.902239 0.564077 Li\n0.902683 0.771154 0.565337 Li\n0.772392 0.909240 0.057127 Li\n0.567538 0.433638 0.752289 V\n0.433640 0.567046 0.245929 V\n0.998309 0.432466 0.245330 V\n0.000506 0.566596 0.752185 V\n0.430818 0.998891 0.750144 V\n0.565822 0.001084 0.250153 V\n0.231765 0.087081 0.157724 P\n0.087328 0.233546 0.656692 P\n0.679132 0.088900 0.658792 P\n0.333984 0.331828 0.873348 P\n0.331536 0.335927 0.371259 P\n0.682982 0.229958 0.156358 P\n0.768584 0.318987 0.340827 P\n0.087922 0.682494 0.159204 P\n0.914858 0.316262 0.841480 P\n0.233201 0.678965 0.657579 P\n0.316546 0.768825 0.841780 P\n0.666935 0.667150 0.625984 P\n0.667499 0.667311 0.127877 P\n0.319841 0.910072 0.341099 P\n0.911721 0.767307 0.342605 P\n0.767588 0.911759 0.841696 P\n0.238552 0.996928 0.430632 O\n0.252077 0.082272 0.658545 O\n0.008324 0.231561 0.926635 O\n0.085632 0.256300 0.169485 O\n0.381421 0.098825 0.177367 O\n0.324787 0.186820 0.832503 O\n0.519419 0.099127 0.675018 O\n0.757327 0.001540 0.931233 O\n0.664255 0.082363 0.161220 O\n0.182384 0.332682 0.329746 O\n0.100476 0.380270 0.673637 O\n0.485546 0.189380 0.332578 O\n0.333818 0.332738 0.980310 O\n0.326760 0.341932 0.477574 O\n0.489482 0.323513 0.833101 O\n0.096771 0.521187 0.176752 O\n0.187421 0.487931 0.833426 O\n0.663845 0.253741 0.659765 O\n0.790481 0.210732 0.249047 O\n0.759315 0.241302 0.430977 O\n0.752474 0.243676 0.065661 O\n0.520842 0.381423 0.178895 O\n0.328367 0.488736 0.328747 O\n0.747405 0.336294 0.840984 O\n0.380649 0.519365 0.674562 O\n0.082248 0.664660 0.660853 O\n0.993525 0.213855 0.745075 O\n0.001243 0.240164 0.565738 O\n0.000339 0.756775 0.432057 O\n0.916285 0.338660 0.339584 O\n0.616777 0.478204 0.322753 O\n0.255828 0.658594 0.164307 O\n0.675946 0.512389 0.666538 O\n0.478805 0.619274 0.824464 O\n0.229945 0.762278 0.927001 O\n0.239347 0.757765 0.566113 O\n0.214011 0.792496 0.745340 O\n0.336428 0.743426 0.338092 O\n0.816179 0.518034 0.175106 O\n0.902363 0.478895 0.823328 O\n0.520541 0.663894 0.174399 O\n0.671288 0.659653 0.022492 O\n0.666154 0.668223 0.518763 O\n0.510237 0.812819 0.666070 O\n0.904079 0.616889 0.322497 O\n0.811850 0.677089 0.666676 O\n0.336963 0.916162 0.840421 O\n0.210824 0.997707 0.249243 O\n0.234365 0.010631 0.066707 O\n0.480325 0.897983 0.324775 O\n0.672476 0.813988 0.167347 O\n0.619935 0.898811 0.824187 O\n0.917984 0.747761 0.842360 O\n0.000631 0.757911 0.069508 O\n0.999582 0.790629 0.250580 O\n0.746205 0.915770 0.340972 O\n0.759637 0.001086 0.568556 O\n0.789688 0.999856 0.749834 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5651722618371595,
"density_atomic": 0.07729907509195302,
"volume": 1164.3088858817298,
"volume_molar": 7.790702220998393,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.6467568700001,
"energy_per_atom": -7.584963965222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.60075687,
"band_gap": 0.3209000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992589,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.988000Z",
"spacegroup": 1
},
{
"id": "mp-1177383",
"created_at": "2022-09-04T14:45:12.045791Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.761883 0.000000 0.000000\n-4.874581 8.469733 0.000000\n-0.058870 -0.090931 14.228201\nLi V P O\n8 6 16 58\ndirect\n0.226797 0.317981 0.944776 Li\n0.696067 0.920423 0.941541 Li\n0.672584 0.766039 0.436929 Li\n0.310911 0.086166 0.063572 Li\n0.770888 0.681217 0.058361 Li\n0.909763 0.671202 0.559057 Li\n0.768627 0.096715 0.554298 Li\n0.074389 0.049742 0.504587 Li\n0.431666 0.427343 0.742272 V\n0.564926 0.564834 0.250311 V\n0.429402 0.993986 0.254069 V\n0.564743 0.001903 0.749620 V\n0.000622 0.565335 0.753311 V\n0.999850 0.432741 0.250085 V\n0.082780 0.772254 0.163046 P\n0.220933 0.912794 0.661975 P\n0.079922 0.306109 0.658306 P\n0.337354 0.662740 0.866312 P\n0.332697 0.666579 0.370525 P\n0.228738 0.319687 0.159789 P\n0.310566 0.225387 0.339961 P\n0.679962 0.909465 0.156473 P\n0.319411 0.089558 0.843358 P\n0.682736 0.771290 0.658529 P\n0.768893 0.679889 0.838779 P\n0.672276 0.337324 0.628880 P\n0.664377 0.330218 0.131978 P\n0.914630 0.686115 0.345763 P\n0.774872 0.087483 0.337128 P\n0.915082 0.228164 0.842435 P\n0.986174 0.765127 0.437143 O\n0.079814 0.737554 0.666111 O\n0.256019 0.021067 0.936364 O\n0.254135 0.916205 0.162119 O\n0.089621 0.618163 0.177775 O\n0.185955 0.659106 0.820069 O\n0.077314 0.462220 0.669861 O\n0.008012 0.239921 0.927432 O\n0.081746 0.340197 0.166059 O\n0.329181 0.814481 0.323455 O\n0.378766 0.915000 0.669637 O\n0.186687 0.519841 0.323412 O\n0.331043 0.654576 0.970369 O\n0.328782 0.674838 0.474428 O\n0.334763 0.512864 0.822826 O\n0.520564 0.900901 0.179524 O\n0.485787 0.813490 0.827746 O\n0.254289 0.341461 0.664346 O\n0.209630 0.203978 0.244032 O\n0.210873 0.205537 0.422222 O\n0.241025 0.246865 0.069663 O\n0.378168 0.481628 0.179052 O\n0.488441 0.677541 0.333833 O\n0.337739 0.257510 0.832810 O\n0.523186 0.617159 0.673445 O\n0.660019 0.916809 0.660161 O\n0.201275 0.987388 0.760343 O\n0.197520 0.994944 0.581877 O\n0.771890 0.001753 0.425851 O\n0.344725 0.085270 0.329726 O\n0.466191 0.381234 0.330958 O\n0.661645 0.742605 0.160491 O\n0.518192 0.331230 0.672896 O\n0.617165 0.520941 0.818993 O\n0.760129 0.757492 0.927472 O\n0.764542 0.766013 0.570478 O\n0.790299 0.792172 0.749772 O\n0.744528 0.661529 0.336747 O\n0.514708 0.179302 0.171206 O\n0.481792 0.102511 0.820426 O\n0.667899 0.482964 0.171439 O\n0.667429 0.332295 0.027550 O\n0.677712 0.352857 0.524989 O\n0.814592 0.490840 0.674613 O\n0.618087 0.090541 0.324712 O\n0.678338 0.190577 0.665531 O\n0.915361 0.658214 0.834482 O\n0.010321 0.798512 0.259411 O\n0.989605 0.770314 0.080256 O\n0.911948 0.528376 0.327987 O\n0.814147 0.334916 0.179854 O\n0.904366 0.380012 0.822022 O\n0.746805 0.082454 0.839712 O\n0.751095 0.990792 0.067142 O\n0.793524 0.000265 0.246587 O\n0.916596 0.256708 0.334636 O\n0.996466 0.206012 0.574723 O\n0.999500 0.204916 0.751085 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5192221157615027,
"density_atomic": 0.07480478212667577,
"volume": 1176.3953787202963,
"volume_molar": 8.050475636439925,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.8946553000001,
"energy_per_atom": -7.612439264772728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.8486553,
"band_gap": 0.8007000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.643000Z",
"spacegroup": 1
},
{
"id": "mp-1223667",
"created_at": "2022-09-04T14:45:12.593060Z",
"structure_string": "K2 Ba1 Sn1 Te4\n1.0\n-4.305209 4.305209 4.249956\n4.305209 -4.305209 4.249956\n4.305209 4.305209 -4.249956\nK Ba Sn Te\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sn\n0.379902 0.379902 0.378837 Te\n0.001065 0.001065 0.621163 Te\n0.620098 0.998935 0.000000 Te\n0.998935 0.620098 0.000000 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"Ba",
"Sn",
"Te"
],
"chemical_system": "Ba-K-Sn-Te",
"density": 4.45127624441779,
"density_atomic": 0.025389671559162934,
"volume": 315.088754943459,
"volume_molar": 23.7188604270332,
"formula_full": "K2 Ba1 Sn1 Te4",
"formula_reduced": "K2BaSnTe4",
"formula_anonymous": "ABC2D4",
"energy": -30.05302499,
"energy_per_atom": -3.75662812375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.36502499,
"band_gap": 0.8921000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.898000Z",
"spacegroup": 121
}
]
}