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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=47",
"results": [
{
"id": "mp-1203654",
"created_at": "2022-09-04T14:45:40.659300Z",
"structure_string": "La16 Si8 I16 O32\n1.0\n8.614798 0.000000 0.000000\n0.000000 8.564509 0.000000\n0.000000 1.050452 22.647650\nLa Si I O\n16 8 16 32\ndirect\n0.436993 0.624413 0.654566 La\n0.936993 0.375587 0.845434 La\n0.563007 0.375587 0.345434 La\n0.063007 0.624413 0.154566 La\n0.296800 0.124971 0.654992 La\n0.796800 0.875029 0.845008 La\n0.703200 0.875029 0.345008 La\n0.203200 0.124971 0.154992 La\n0.306028 0.757394 0.812656 La\n0.806028 0.242606 0.687344 La\n0.693972 0.242606 0.187344 La\n0.193972 0.757394 0.312656 La\n0.426852 0.258575 0.812266 La\n0.926852 0.741425 0.687734 La\n0.573148 0.741425 0.187734 La\n0.073148 0.258575 0.312266 La\n0.563215 0.962619 0.737453 Si\n0.063215 0.037381 0.762547 Si\n0.436785 0.037381 0.262547 Si\n0.936785 0.962619 0.237453 Si\n0.670953 0.536212 0.762790 Si\n0.170953 0.463788 0.737210 Si\n0.329047 0.463788 0.237210 Si\n0.829047 0.536212 0.262790 Si\n0.548827 0.332744 0.571889 I\n0.048827 0.667256 0.928111 I\n0.451173 0.667256 0.428111 I\n0.951173 0.332744 0.071889 I\n0.184927 0.835040 0.571927 I\n0.684927 0.164960 0.928073 I\n0.815073 0.164960 0.428073 I\n0.315073 0.835040 0.071927 I\n0.044177 0.363912 0.580478 I\n0.544177 0.636088 0.919522 I\n0.955823 0.636088 0.419522 I\n0.455823 0.363912 0.080478 I\n0.693325 0.860153 0.579784 I\n0.193325 0.139847 0.920216 I\n0.306675 0.139847 0.420216 I\n0.806675 0.860153 0.079784 I\n0.691894 0.631868 0.295667 O\n0.191894 0.368132 0.204333 O\n0.308106 0.368132 0.704333 O\n0.808106 0.631868 0.795667 O\n0.489808 0.586155 0.769507 O\n0.989808 0.413845 0.730493 O\n0.510192 0.413845 0.230493 O\n0.010192 0.586155 0.269507 O\n0.745814 0.917258 0.731203 O\n0.245814 0.082742 0.768797 O\n0.254186 0.082742 0.268797 O\n0.754186 0.917258 0.231203 O\n0.528020 0.945500 0.809467 O\n0.028020 0.054500 0.690533 O\n0.471980 0.054500 0.190533 O\n0.971980 0.945500 0.309467 O\n0.541681 0.147371 0.715264 O\n0.041681 0.852629 0.784736 O\n0.458319 0.852629 0.284736 O\n0.958319 0.147371 0.215264 O\n0.569575 0.132919 0.297726 O\n0.069575 0.867081 0.202274 O\n0.430425 0.867081 0.702274 O\n0.930425 0.132919 0.797726 O\n0.691798 0.352528 0.786366 O\n0.191798 0.647472 0.713634 O\n0.308202 0.647472 0.213634 O\n0.808202 0.352528 0.286366 O\n0.704427 0.548473 0.690523 O\n0.204427 0.451527 0.809477 O\n0.295573 0.451527 0.309477 O\n0.795573 0.548473 0.190523 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"La",
"Si",
"I",
"O"
],
"chemical_system": "I-La-O-Si",
"density": 4.958452875834884,
"density_atomic": 0.04308854041771815,
"volume": 1670.9779282844622,
"volume_molar": 13.976200404141968,
"formula_full": "La16 Si8 I16 O32",
"formula_reduced": "La2Si(IO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -534.8976810300001,
"energy_per_atom": -7.429134458750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.84968103,
"band_gap": 3.2646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.3412381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.129000Z",
"spacegroup": 14
},
{
"id": "mp-19266",
"created_at": "2022-09-04T14:45:41.306671Z",
"structure_string": "Sr4 Fe2 W2 O12\n1.0\n5.742706 -0.005573 -0.008057\n-0.005443 5.758747 -0.009541\n-0.011427 -0.010996 8.010450\nSr Fe W O\n4 2 2 12\ndirect\n0.973039 0.004048 0.752285 Sr\n0.471731 0.495151 0.749559 Sr\n0.528291 0.504812 0.250443 Sr\n0.026965 0.995943 0.247713 Sr\n0.000005 0.499984 0.499981 Fe\n0.499898 0.000212 0.000014 Fe\n0.000020 0.499978 0.999943 W\n0.500060 0.000030 0.500006 W\n0.709266 0.264572 0.534073 O\n0.207844 0.235285 0.966048 O\n0.290726 0.735386 0.465916 O\n0.792147 0.764700 0.033973 O\n0.767304 0.795332 0.467130 O\n0.267957 0.704934 0.033763 O\n0.232694 0.204646 0.532866 O\n0.732043 0.295044 0.966261 O\n0.509248 0.936709 0.740503 O\n0.008662 0.564090 0.760406 O\n0.490744 0.063259 0.259504 O\n0.991356 0.435885 0.239613 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-Sr-W",
"density": 6.40521847653465,
"density_atomic": 0.07549718465027003,
"volume": 264.9105406068737,
"volume_molar": 7.976642821711448,
"formula_full": "Sr4 Fe2 W2 O12",
"formula_reduced": "Sr2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -162.26185386,
"energy_per_atom": -8.113092693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.62985386,
"band_gap": 1.7683999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0001435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.095000Z",
"spacegroup": 14
},
{
"id": "mp-20488",
"created_at": "2022-09-04T14:45:41.205392Z",
"structure_string": "Cr4 F16\n1.0\n8.624364 0.000000 0.000000\n0.000000 8.624364 0.000000\n0.000000 0.000000 3.863609\nCr F\n4 16\ndirect\n0.630184 0.369816 0.500000 Cr\n0.369816 0.630184 0.500000 Cr\n0.130184 0.130184 0.000000 Cr\n0.869816 0.869816 0.000000 Cr\n0.596432 0.596432 0.500000 F\n0.403568 0.403568 0.500000 F\n0.096432 0.903568 0.000000 F\n0.903568 0.096432 0.000000 F\n0.876411 0.876411 0.500000 F\n0.123589 0.123589 0.500000 F\n0.376411 0.623589 0.000000 F\n0.623589 0.376411 0.000000 F\n0.605982 0.169811 0.500000 F\n0.394018 0.830189 0.500000 F\n0.105982 0.330189 0.000000 F\n0.894018 0.669811 0.000000 F\n0.169811 0.605982 0.500000 F\n0.830189 0.394018 0.500000 F\n0.330189 0.105982 0.000000 F\n0.669811 0.894018 0.000000 F\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cr",
"F"
],
"chemical_system": "Cr-F",
"density": 2.9582633164587837,
"density_atomic": 0.06959574216270814,
"volume": 287.37390217410035,
"volume_molar": 8.653030448214512,
"formula_full": "Cr4 F16",
"formula_reduced": "CrF4",
"formula_anonymous": "AB4",
"energy": -121.24645237,
"energy_per_atom": -6.0623226185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.85845237,
"band_gap": 1.0142,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0041618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.776000Z",
"spacegroup": 136
},
{
"id": "mp-676448",
"created_at": "2022-09-04T14:45:41.037464Z",
"structure_string": "Cs2 Ti2 Zn2 O2 F10\n1.0\n-3.650684 3.726905 5.378853\n3.650684 -3.726905 5.378853\n3.650684 3.726905 -5.378853\nCs Ti Zn O F\n2 2 2 2 10\ndirect\n0.126206 0.376206 0.750000 Cs\n0.873794 0.623794 0.250000 Cs\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.539787 0.289787 0.250000 O\n0.460213 0.710213 0.750000 O\n0.812746 0.083586 0.146829 F\n0.820784 0.070784 0.750000 F\n0.812746 0.665917 0.729160 F\n0.436757 0.083586 0.770840 F\n0.563243 0.334083 0.646829 F\n0.436757 0.665917 0.353171 F\n0.563243 0.916414 0.229160 F\n0.187254 0.334083 0.270840 F\n0.179216 0.929216 0.250000 F\n0.187254 0.916414 0.853171 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"Zn",
"O",
"F"
],
"chemical_system": "Cs-F-O-Ti-Zn",
"density": 4.052148215931473,
"density_atomic": 0.06148940253991701,
"volume": 292.73336959673594,
"volume_molar": 9.793786427003601,
"formula_full": "Cs2 Ti2 Zn2 O2 F10",
"formula_reduced": "CsTiZnOF5",
"formula_anonymous": "ABCDE5",
"energy": -106.85891307,
"energy_per_atom": -5.936606281666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.86491307,
"band_gap": 3.1448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.991000Z",
"spacegroup": 74
},
{
"id": "mp-1103360",
"created_at": "2022-09-04T14:45:41.073050Z",
"structure_string": "Rb6 Ni2 O4\n1.0\n6.337473 0.000000 0.000000\n0.000000 6.337473 0.000000\n0.000000 0.000000 7.570561\nRb Ni O\n6 2 4\ndirect\n0.000000 0.500000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.699993 0.699993 0.500000 O\n0.300007 0.300007 0.500000 O\n0.800007 0.199993 0.000000 O\n0.199993 0.800007 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb",
"density": 3.7911231669910737,
"density_atomic": 0.03946580254778285,
"volume": 304.06071143418694,
"volume_molar": 15.259136698686792,
"formula_full": "Rb6 Ni2 O4",
"formula_reduced": "Rb3NiO2",
"formula_anonymous": "AB2C3",
"energy": -50.04944429,
"energy_per_atom": -4.170787024166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.21944429,
"band_gap": 1.3123999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9994549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.966000Z",
"spacegroup": 136
},
{
"id": "mp-1201910",
"created_at": "2022-09-04T14:45:41.079653Z",
"structure_string": "Ni2 P4 N4 O24 F4\n1.0\n13.456879 0.000000 0.000000\n0.000000 5.997577 0.000000\n0.000000 0.483675 7.216423\nNi P N O F\n2 4 4 24 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.125192 0.755538 0.600765 P\n0.625192 0.244462 0.899235 P\n0.874808 0.244462 0.399235 P\n0.374808 0.755538 0.100765 P\n0.174434 0.409089 0.409861 N\n0.674434 0.590911 0.090139 N\n0.825566 0.590911 0.590139 N\n0.325566 0.409089 0.909861 N\n0.046974 0.654665 0.751919 O\n0.546974 0.345335 0.748081 O\n0.953026 0.345335 0.248081 O\n0.453026 0.654665 0.251919 O\n0.189416 0.942373 0.638517 O\n0.689416 0.057627 0.861483 O\n0.810584 0.057627 0.361483 O\n0.310584 0.942373 0.138517 O\n0.193751 0.534279 0.545752 O\n0.693751 0.465721 0.954248 O\n0.806249 0.465721 0.454248 O\n0.306249 0.534279 0.045752 O\n0.071188 0.722836 0.935462 O\n0.571188 0.277164 0.564538 O\n0.928812 0.277164 0.064538 O\n0.428812 0.722836 0.435462 O\n0.122774 0.119525 0.079652 O\n0.622774 0.880475 0.420348 O\n0.877226 0.880475 0.920348 O\n0.377226 0.119525 0.579652 O\n0.889883 0.813263 0.092771 O\n0.389883 0.186737 0.407229 O\n0.110117 0.186737 0.907229 O\n0.610117 0.813263 0.592771 O\n0.055467 0.780971 0.427259 F\n0.555467 0.219029 0.072741 F\n0.944533 0.219029 0.572741 F\n0.444533 0.780971 0.927259 F\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ni",
"P",
"N",
"O",
"F"
],
"chemical_system": "F-N-Ni-O-P",
"density": 2.1590760050970257,
"density_atomic": 0.06524412856554146,
"volume": 582.427887925989,
"volume_molar": 9.230165062210027,
"formula_full": "Ni2 P4 N4 O24 F4",
"formula_reduced": "NiP2N2(O6F)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -212.97166089,
"energy_per_atom": -5.604517391842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.17766089,
"band_gap": 0.0371,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.906000Z",
"spacegroup": 14
},
{
"id": "mp-29611",
"created_at": "2022-09-04T14:45:36.738158Z",
"structure_string": "B40 H64\n1.0\n6.061127 0.000000 0.000000\n0.000000 11.412392 0.000000\n0.000000 0.000000 15.183705\nB H\n40 64\ndirect\n0.062241 0.151830 0.110425 B\n0.937759 0.848170 0.610425 B\n0.437759 0.651830 0.110425 B\n0.562241 0.348170 0.610425 B\n0.176069 0.042086 0.039582 B\n0.823931 0.957914 0.539582 B\n0.323931 0.542086 0.039582 B\n0.676069 0.457914 0.539582 B\n0.403779 0.025875 0.113236 B\n0.596221 0.974125 0.613236 B\n0.096221 0.525875 0.113236 B\n0.903779 0.474125 0.613236 B\n0.293426 0.138014 0.184910 B\n0.706574 0.861986 0.684910 B\n0.206574 0.638014 0.184910 B\n0.793426 0.361986 0.684910 B\n0.326219 0.158635 0.074361 B\n0.673781 0.841365 0.574361 B\n0.173781 0.658635 0.074361 B\n0.826219 0.341365 0.574361 B\n0.540423 0.334671 0.282994 B\n0.459577 0.665329 0.782994 B\n0.959577 0.834671 0.282994 B\n0.040423 0.165329 0.782994 B\n0.276701 0.322226 0.334623 B\n0.723299 0.677774 0.834623 B\n0.223299 0.822226 0.334623 B\n0.776701 0.177774 0.834623 B\n0.360908 0.188333 0.385111 B\n0.639092 0.811667 0.885111 B\n0.139092 0.688333 0.385111 B\n0.860908 0.311667 0.885111 B\n0.623397 0.200457 0.332981 B\n0.376603 0.799543 0.832981 B\n0.876603 0.700457 0.332981 B\n0.123397 0.299543 0.832981 B\n0.385022 0.210579 0.274316 B\n0.614978 0.789421 0.774316 B\n0.114978 0.710579 0.274316 B\n0.885022 0.289421 0.774316 B\n0.985655 0.045185 0.085037 H\n0.014345 0.954815 0.585037 H\n0.514345 0.545185 0.085037 H\n0.485655 0.454815 0.585037 H\n0.072023 0.116166 0.194091 H\n0.927977 0.883834 0.694091 H\n0.427977 0.616166 0.194091 H\n0.572023 0.383834 0.694091 H\n0.134980 0.007290 0.967383 H\n0.865020 0.992710 0.467383 H\n0.365020 0.507290 0.967383 H\n0.634980 0.492710 0.467383 H\n0.912100 0.218747 0.103898 H\n0.087900 0.781253 0.603898 H\n0.587900 0.718747 0.103898 H\n0.412100 0.281253 0.603898 H\n0.574731 0.974529 0.109525 H\n0.425269 0.025471 0.609525 H\n0.925269 0.474529 0.109525 H\n0.074731 0.525471 0.609525 H\n0.424212 0.231623 0.034120 H\n0.575788 0.768377 0.534120 H\n0.075788 0.731623 0.034120 H\n0.924212 0.268377 0.534120 H\n0.617168 0.397035 0.228032 H\n0.331650 0.020562 0.196194 H\n0.382832 0.602965 0.728032 H\n0.117168 0.102965 0.728032 H\n0.107062 0.374332 0.328647 H\n0.892938 0.625668 0.828647 H\n0.392938 0.874332 0.328647 H\n0.607062 0.125668 0.828647 H\n0.269862 0.113919 0.426352 H\n0.730138 0.886081 0.926352 H\n0.230138 0.613919 0.426352 H\n0.769862 0.386081 0.926352 H\n0.779148 0.137536 0.325853 H\n0.220852 0.862464 0.825853 H\n0.720852 0.637536 0.325853 H\n0.279148 0.362464 0.825853 H\n0.065302 0.299334 0.919023 H\n0.934698 0.700666 0.419023 H\n0.434698 0.799334 0.919023 H\n0.565302 0.200666 0.419023 H\n0.938639 0.096823 0.842957 H\n0.061361 0.903177 0.342957 H\n0.561361 0.596823 0.842957 H\n0.438639 0.403177 0.342957 H\n0.744426 0.550350 0.587305 H\n0.255574 0.449650 0.087305 H\n0.755574 0.050350 0.587305 H\n0.244426 0.949650 0.087305 H\n0.801482 0.207598 0.920227 H\n0.198518 0.792402 0.420227 H\n0.698518 0.707598 0.920227 H\n0.301482 0.292402 0.420227 H\n0.201164 0.188894 0.841714 H\n0.798836 0.811106 0.341714 H\n0.298836 0.688894 0.841714 H\n0.701164 0.311106 0.341714 H\n0.831650 0.479438 0.696194 H\n0.168350 0.520562 0.196194 H\n0.668350 0.979438 0.696194 H\n0.882832 0.897035 0.228032 H\n",
"nsites": 104,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7856920565347503,
"density_atomic": 0.09902059173547029,
"volume": 1050.286593699945,
"volume_molar": 6.081705486155767,
"formula_full": "B40 H64",
"formula_reduced": "B5H8",
"formula_anonymous": "A5B8",
"energy": -500.1781475900001,
"energy_per_atom": -4.809405265288462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.72214759,
"band_gap": 5.4267,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.280000Z",
"spacegroup": 33
},
{
"id": "mp-704125",
"created_at": "2022-09-04T14:45:41.508106Z",
"structure_string": "Nd4 Zr6 Mo18 O72\n1.0\n20.073610 -4.992864 0.000000\n20.073610 4.992864 0.000000\n18.831746 0.000000 8.558263\nNd Zr Mo O\n4 6 18 72\ndirect\n0.304115 0.304115 0.304115 Nd\n0.195885 0.195885 0.195885 Nd\n0.695885 0.695885 0.695885 Nd\n0.804115 0.804115 0.804115 Nd\n0.404714 0.404714 0.404714 Zr\n0.095286 0.095286 0.095286 Zr\n0.595286 0.595286 0.595286 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.904714 0.904714 0.904714 Zr\n0.620670 0.800310 0.153735 Mo\n0.653735 0.300310 0.120670 Mo\n0.879330 0.346265 0.699690 Mo\n0.250000 0.970988 0.529012 Mo\n0.970988 0.529012 0.250000 Mo\n0.199690 0.846265 0.379330 Mo\n0.029012 0.470988 0.750000 Mo\n0.120670 0.653735 0.300310 Mo\n0.846265 0.379330 0.199690 Mo\n0.153735 0.620670 0.800310 Mo\n0.529012 0.250000 0.970988 Mo\n0.470988 0.750000 0.029012 Mo\n0.750000 0.029012 0.470988 Mo\n0.300310 0.120670 0.653735 Mo\n0.346265 0.699690 0.879330 Mo\n0.379330 0.199690 0.846265 Mo\n0.800310 0.153735 0.620670 Mo\n0.699690 0.879330 0.346265 Mo\n0.842293 0.004388 0.658285 O\n0.314450 0.258736 0.574926 O\n0.158285 0.504388 0.342293 O\n0.425074 0.685550 0.741264 O\n0.070705 0.275616 0.564040 O\n0.815516 0.102285 0.139925 O\n0.565205 0.696144 0.918267 O\n0.258736 0.574926 0.314450 O\n0.434795 0.303856 0.081733 O\n0.102285 0.139925 0.815516 O\n0.038195 0.276468 0.919103 O\n0.758736 0.814450 0.074926 O\n0.074926 0.758736 0.814450 O\n0.418267 0.196144 0.065205 O\n0.723532 0.080897 0.961805 O\n0.241264 0.185550 0.925074 O\n0.919103 0.038195 0.276468 O\n0.581733 0.803856 0.934795 O\n0.639925 0.602285 0.315516 O\n0.139925 0.815516 0.102285 O\n0.741264 0.425074 0.685550 O\n0.223532 0.461805 0.580897 O\n0.814450 0.074926 0.758736 O\n0.419103 0.776468 0.538195 O\n0.602285 0.315516 0.639925 O\n0.064040 0.775616 0.570705 O\n0.080897 0.961805 0.723532 O\n0.303856 0.081733 0.434795 O\n0.341715 0.157707 0.995612 O\n0.580897 0.223532 0.461805 O\n0.897715 0.860075 0.184484 O\n0.860075 0.184484 0.897715 O\n0.184484 0.897715 0.860075 O\n0.185550 0.925074 0.241264 O\n0.276468 0.919103 0.038195 O\n0.081733 0.434795 0.303856 O\n0.995612 0.341715 0.157707 O\n0.461805 0.580897 0.223532 O\n0.275616 0.564040 0.070705 O\n0.004388 0.658285 0.842293 O\n0.934795 0.581733 0.803856 O\n0.157707 0.995612 0.341715 O\n0.658285 0.842293 0.004388 O\n0.918267 0.565205 0.696144 O\n0.685550 0.741264 0.425074 O\n0.196144 0.065205 0.418267 O\n0.684484 0.360075 0.397715 O\n0.224384 0.429295 0.935960 O\n0.564040 0.070705 0.275616 O\n0.065205 0.418267 0.196144 O\n0.929295 0.724384 0.435960 O\n0.360075 0.397715 0.684484 O\n0.570705 0.064040 0.775616 O\n0.696144 0.918267 0.565205 O\n0.961805 0.723532 0.080897 O\n0.315516 0.639925 0.602285 O\n0.429295 0.935960 0.224384 O\n0.803856 0.934795 0.581733 O\n0.538195 0.419103 0.776468 O\n0.724384 0.435960 0.929295 O\n0.925074 0.241264 0.185550 O\n0.342293 0.158285 0.504388 O\n0.435960 0.929295 0.724384 O\n0.657707 0.841715 0.495612 O\n0.775616 0.570705 0.064040 O\n0.574926 0.314450 0.258736 O\n0.935960 0.224384 0.429295 O\n0.841715 0.495612 0.657707 O\n0.397715 0.684484 0.360075 O\n0.776468 0.538195 0.419103 O\n0.504388 0.342293 0.158285 O\n0.495612 0.657707 0.841715 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Nd",
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O-Zr",
"density": 3.874934158910355,
"density_atomic": 0.05829202696798758,
"volume": 1715.500475818371,
"volume_molar": 10.330985339225204,
"formula_full": "Nd4 Zr6 Mo18 O72",
"formula_reduced": "Nd2Zr3(MoO4)9",
"formula_anonymous": "A2B3C9D36",
"energy": -874.6037505500001,
"energy_per_atom": -8.7460375055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.50375055,
"band_gap": 3.2448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.375000Z",
"spacegroup": 167
},
{
"id": "mp-1247247",
"created_at": "2022-09-04T14:45:41.674247Z",
"structure_string": "Cs12 B4 N8\n1.0\n10.036265 0.021429 -0.028856\n-4.483719 8.338973 0.000000\n-11.105093 -5.971014 8.040595\nCs B N\n12 4 8\ndirect\n0.000000 0.500000 0.376473 Cs\n0.000000 0.000000 0.873527 Cs\n0.000000 0.500000 0.123527 Cs\n0.000000 0.000000 0.126473 Cs\n0.603594 0.500000 0.551796 Cs\n0.396406 0.500000 0.948204 Cs\n0.603594 0.000000 0.301796 Cs\n0.396406 0.000000 0.698204 Cs\n0.396406 0.896406 0.948204 Cs\n0.603594 0.103594 0.551796 Cs\n0.396406 0.396406 0.698204 Cs\n0.603594 0.603594 0.301796 Cs\n0.000000 0.500000 0.580439 B\n0.000000 0.000000 0.669561 B\n0.000000 0.500000 0.919561 B\n0.000000 0.000000 0.330439 B\n0.288130 0.644065 0.720670 N\n0.711870 0.355935 0.432540 N\n0.288130 0.144065 0.817460 N\n0.711870 0.855935 0.529330 N\n0.000000 0.355935 0.923395 N\n0.000000 0.644065 0.923395 N\n0.000000 0.855935 0.326605 N\n0.000000 0.144065 0.326605 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cs",
"B",
"N"
],
"chemical_system": "B-Cs-N",
"density": 4.335934655720837,
"density_atomic": 0.03580687077732261,
"volume": 670.2624239144574,
"volume_molar": 16.818394428965217,
"formula_full": "Cs12 B4 N8",
"formula_reduced": "Cs3BN2",
"formula_anonymous": "AB2C3",
"energy": -114.24463483,
"energy_per_atom": -4.760193117916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.35663483000002,
"band_gap": 0.6065999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.268000Z",
"spacegroup": 141
},
{
"id": "mp-1196891",
"created_at": "2022-09-04T14:45:41.177954Z",
"structure_string": "Ca8 Al8 Sn8 O36\n1.0\n5.561531 0.000000 0.000000\n0.000000 9.099506 0.000000\n0.000000 0.000000 15.086085\nCa Al Sn O\n8 8 8 36\ndirect\n0.137699 0.567305 0.145761 Ca\n0.362301 0.932695 0.645761 Ca\n0.362301 0.067305 0.854239 Ca\n0.137699 0.432695 0.354239 Ca\n0.862301 0.432695 0.854239 Ca\n0.637699 0.067305 0.354239 Ca\n0.637699 0.932695 0.145761 Ca\n0.862301 0.567305 0.645761 Ca\n0.189958 0.843311 0.028389 Al\n0.310042 0.656689 0.528389 Al\n0.310042 0.343311 0.971611 Al\n0.189958 0.156689 0.471611 Al\n0.810042 0.156689 0.971611 Al\n0.689958 0.343311 0.471611 Al\n0.689958 0.656689 0.028389 Al\n0.810042 0.843311 0.528389 Al\n0.133944 0.844855 0.334065 Sn\n0.366056 0.655145 0.834065 Sn\n0.366056 0.344855 0.665935 Sn\n0.133944 0.155145 0.165935 Sn\n0.866056 0.155145 0.665935 Sn\n0.633944 0.344855 0.165935 Sn\n0.633944 0.655145 0.334065 Sn\n0.866056 0.844855 0.834065 Sn\n0.307588 0.660909 0.409564 O\n0.192412 0.839091 0.909564 O\n0.192412 0.160909 0.590436 O\n0.307588 0.339091 0.090436 O\n0.692412 0.339091 0.590436 O\n0.807588 0.160909 0.090436 O\n0.807588 0.839091 0.409564 O\n0.692412 0.660909 0.909564 O\n0.419599 0.727903 0.071575 O\n0.080401 0.772097 0.571575 O\n0.080401 0.227903 0.928425 O\n0.419599 0.272097 0.428425 O\n0.580401 0.272097 0.928425 O\n0.919599 0.227903 0.428425 O\n0.919599 0.772097 0.071575 O\n0.580401 0.727903 0.571575 O\n0.464706 0.832790 0.271805 O\n0.035294 0.667210 0.771805 O\n0.035294 0.332790 0.728195 O\n0.464706 0.167210 0.228195 O\n0.535294 0.167210 0.728195 O\n0.964706 0.332790 0.228195 O\n0.964706 0.667210 0.271805 O\n0.535294 0.832790 0.771805 O\n0.271520 0.014423 0.073557 O\n0.228480 0.485577 0.573557 O\n0.228480 0.514423 0.926443 O\n0.271520 0.985577 0.426443 O\n0.728480 0.985577 0.926443 O\n0.771520 0.514423 0.426443 O\n0.771520 0.485577 0.073557 O\n0.728480 0.014423 0.573557 O\n0.471491 0.500000 0.250000 O\n0.028509 0.000000 0.750000 O\n0.528509 0.500000 0.750000 O\n0.971491 0.000000 0.250000 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Sn",
"O"
],
"chemical_system": "Al-Ca-O-Sn",
"density": 4.485154432472124,
"density_atomic": 0.07858913741208606,
"volume": 763.4642900505067,
"volume_molar": 7.662815699862699,
"formula_full": "Ca8 Al8 Sn8 O36",
"formula_reduced": "Ca2Al2Sn2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -433.53452037000005,
"energy_per_atom": -7.225575339500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.80252037,
"band_gap": 2.8373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.747000Z",
"spacegroup": 60
},
{
"id": "mp-14565",
"created_at": "2022-09-04T14:45:36.363461Z",
"structure_string": "K12 P24 N44\n1.0\n10.494697 0.000000 0.000000\n0.000000 10.494697 0.000000\n0.000000 0.000000 10.494697\nK P N\n12 24 44\ndirect\n0.999438 0.999438 0.999438 K\n0.249438 0.250562 0.749438 K\n0.250562 0.749438 0.249438 K\n0.749438 0.249438 0.250562 K\n0.499438 0.500562 0.000562 K\n0.500562 0.000562 0.499438 K\n0.000562 0.499438 0.500562 K\n0.750562 0.750562 0.750562 K\n0.875000 0.125000 0.625000 K\n0.125000 0.625000 0.875000 K\n0.625000 0.875000 0.125000 K\n0.375000 0.375000 0.375000 K\n0.678102 0.448884 0.534886 P\n0.178102 0.051116 0.465114 P\n0.448884 0.534886 0.678102 P\n0.551116 0.034886 0.821898 P\n0.534886 0.678102 0.448884 P\n0.965114 0.321898 0.948884 P\n0.428102 0.784886 0.801116 P\n0.928102 0.715114 0.198884 P\n0.571898 0.284886 0.698884 P\n0.715114 0.198884 0.928102 P\n0.698884 0.571898 0.284886 P\n0.198884 0.928102 0.715114 P\n0.784886 0.801116 0.428102 P\n0.801116 0.428102 0.784886 P\n0.284886 0.698884 0.571898 P\n0.215114 0.301116 0.071898 P\n0.301116 0.071898 0.215114 P\n0.465114 0.178102 0.051116 P\n0.034886 0.821898 0.551116 P\n0.948884 0.965114 0.321898 P\n0.051116 0.465114 0.178102 P\n0.821898 0.551116 0.034886 P\n0.321898 0.948884 0.965114 P\n0.071898 0.215114 0.301116 P\n0.547450 0.547450 0.547450 N\n0.797450 0.702550 0.297450 N\n0.702550 0.297450 0.797450 N\n0.297450 0.797450 0.702550 N\n0.047450 0.952550 0.452550 N\n0.952550 0.452550 0.047450 N\n0.452550 0.047450 0.952550 N\n0.202550 0.202550 0.202550 N\n0.625000 0.303218 0.553218 N\n0.696782 0.053218 0.875000 N\n0.553218 0.625000 0.303218 N\n0.946782 0.375000 0.803218 N\n0.303218 0.553218 0.625000 N\n0.446782 0.125000 0.196782 N\n0.053218 0.875000 0.696782 N\n0.803218 0.946782 0.375000 N\n0.196782 0.446782 0.125000 N\n0.875000 0.696782 0.053218 N\n0.375000 0.803218 0.946782 N\n0.279419 0.013756 0.354201 N\n0.125000 0.196782 0.446782 N\n0.236244 0.029419 0.604201 N\n0.470581 0.395799 0.736244 N\n0.529419 0.895799 0.763756 N\n0.395799 0.736244 0.470581 N\n0.104201 0.263756 0.970581 N\n0.486244 0.645799 0.779419 N\n0.986244 0.854201 0.220581 N\n0.513756 0.145799 0.720581 N\n0.854201 0.220581 0.986244 N\n0.720581 0.513756 0.145799 N\n0.220581 0.986244 0.854201 N\n0.645799 0.779419 0.486244 N\n0.779419 0.486244 0.645799 N\n0.145799 0.720581 0.513756 N\n0.354201 0.279419 0.013756 N\n0.013756 0.354201 0.279419 N\n0.263756 0.970581 0.104201 N\n0.763756 0.529419 0.895799 N\n0.029419 0.604201 0.236244 N\n0.970581 0.104201 0.263756 N\n0.895799 0.763756 0.529419 N\n0.604201 0.236244 0.029419 N\n0.736244 0.470581 0.395799 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"K",
"P",
"N"
],
"chemical_system": "K-N-P",
"density": 2.6273395890369726,
"density_atomic": 0.0692118207250151,
"volume": 1155.8719184378538,
"volume_molar": 8.701029241704994,
"formula_full": "K12 P24 N44",
"formula_reduced": "K3P6N11",
"formula_anonymous": "A3B6C11",
"energy": -574.89281656,
"energy_per_atom": -7.186160207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.00881656,
"band_gap": 3.8792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.284000Z",
"spacegroup": 213
},
{
"id": "mp-1237354",
"created_at": "2022-09-04T14:46:04.384858Z",
"structure_string": "H14 C4 N14 O12\n1.0\n5.162155 0.000000 0.000000\n1.397200 7.559517 0.000000\n1.141732 0.954603 11.449346\nH C N O\n14 4 14 12\ndirect\n0.368310 0.413590 0.367806 H\n0.631690 0.586410 0.632194 H\n0.353095 0.418969 0.214723 H\n0.646905 0.581031 0.785277 H\n0.962448 0.149893 0.156340 H\n0.037552 0.850107 0.843660 H\n0.007208 0.136486 0.357728 H\n0.992792 0.863514 0.642272 H\n0.748662 0.245429 0.448537 H\n0.251338 0.754571 0.551463 H\n0.736695 0.360558 0.014377 H\n0.263305 0.639442 0.985623 H\n0.586080 0.184086 0.035778 H\n0.413920 0.815914 0.964222 H\n0.677346 0.785363 0.260820 C\n0.322654 0.214637 0.739180 C\n0.685767 0.275144 0.275545 C\n0.314233 0.724856 0.724455 C\n0.777865 0.223994 0.168694 N\n0.222135 0.776006 0.831306 N\n0.627970 0.289338 0.074154 N\n0.372030 0.710662 0.925846 N\n0.782841 0.702203 0.366236 N\n0.217159 0.297797 0.633764 N\n0.820990 0.745382 0.152831 N\n0.179010 0.254618 0.847169 N\n0.435506 0.903546 0.266278 N\n0.564494 0.096454 0.733722 N\n0.451571 0.381186 0.287572 N\n0.548429 0.618814 0.712428 N\n0.829121 0.219766 0.366644 N\n0.170879 0.780234 0.633356 N\n0.977201 0.599742 0.150073 O\n0.022799 0.400258 0.849927 O\n0.786263 0.853548 0.065414 O\n0.213737 0.146452 0.934586 O\n0.313823 0.944630 0.175901 O\n0.686177 0.055370 0.824099 O\n0.625769 0.660463 0.449494 O\n0.374231 0.339537 0.550506 O\n0.350763 0.965170 0.362527 O\n0.649237 0.034830 0.637473 O\n0.027236 0.674466 0.370008 O\n0.972764 0.325534 0.629992 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.6733544568655856,
"density_atomic": 0.09847974329554314,
"volume": 446.79239128349036,
"volume_molar": 6.115106070014036,
"formula_full": "H14 C4 N14 O12",
"formula_reduced": "H7C2N7O6",
"formula_anonymous": "A2B6C7D7",
"energy": -282.47094341,
"energy_per_atom": -6.419794168409092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.17294341,
"band_gap": 2.1478,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.820000Z",
"spacegroup": 2
}
]
}