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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10166",
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"results": [
{
"id": "mp-703545",
"created_at": "2022-09-04T14:45:11.275129Z",
"structure_string": "Sb4 H24 C4 N12 Cl24\n1.0\n8.205860 0.000000 0.000000\n0.000000 11.977276 0.000000\n0.000000 3.625049 12.841175\nSb H C N Cl\n4 24 4 12 24\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.311274 0.767715 0.146906 H\n0.811274 0.732285 0.853094 H\n0.688726 0.232285 0.853094 H\n0.188726 0.267715 0.146906 H\n0.235736 0.691158 0.267618 H\n0.735736 0.808842 0.732382 H\n0.764264 0.308842 0.732382 H\n0.264264 0.191158 0.267618 H\n0.609619 0.683102 0.401391 H\n0.109619 0.816898 0.598609 H\n0.390381 0.316898 0.598609 H\n0.890381 0.183102 0.401391 H\n0.403809 0.649407 0.414551 H\n0.903809 0.850593 0.585449 H\n0.596191 0.350593 0.585449 H\n0.096191 0.149407 0.414551 H\n0.721525 0.764929 0.232163 H\n0.221525 0.735071 0.767837 H\n0.278475 0.235071 0.767837 H\n0.778475 0.264929 0.232163 H\n0.593277 0.810822 0.127361 H\n0.093277 0.689178 0.872639 H\n0.406723 0.189178 0.872639 H\n0.906723 0.310822 0.127361 H\n0.479574 0.729495 0.265011 C\n0.979574 0.770505 0.734989 C\n0.520426 0.270505 0.734989 C\n0.020426 0.229495 0.265011 C\n0.500135 0.680524 0.367193 N\n0.000135 0.819476 0.632807 N\n0.499865 0.319476 0.632807 N\n0.999865 0.180524 0.367193 N\n0.332087 0.729045 0.223254 N\n0.832087 0.770955 0.776746 N\n0.667913 0.270955 0.776746 N\n0.167913 0.229045 0.223254 N\n0.605145 0.779762 0.205929 N\n0.105145 0.720238 0.794071 N\n0.394855 0.220238 0.794071 N\n0.894855 0.279762 0.205929 N\n0.502323 0.710323 0.964880 Cl\n0.002323 0.789677 0.035120 Cl\n0.497677 0.289677 0.035120 Cl\n0.997677 0.210323 0.964880 Cl\n0.208412 0.499683 0.027195 Cl\n0.708412 0.000317 0.972805 Cl\n0.791588 0.500317 0.972805 Cl\n0.291588 0.999683 0.027195 Cl\n0.457267 0.523129 0.817487 Cl\n0.957267 0.976871 0.182513 Cl\n0.542733 0.476871 0.182513 Cl\n0.042733 0.023129 0.817487 Cl\n0.980639 0.692737 0.379703 Cl\n0.480639 0.807263 0.620297 Cl\n0.019361 0.307263 0.620297 Cl\n0.519361 0.192737 0.379703 Cl\n0.199888 0.446689 0.389090 Cl\n0.699888 0.053311 0.610910 Cl\n0.800112 0.553311 0.610910 Cl\n0.300112 0.946689 0.389090 Cl\n0.781482 0.433158 0.410669 Cl\n0.281482 0.066842 0.589331 Cl\n0.218518 0.566842 0.589331 Cl\n0.718518 0.933158 0.410669 Cl\n",
"nsites": 68,
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"elements": [
"Sb",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 2.0764969616510633,
"density_atomic": 0.05387930530715454,
"volume": 1262.0801180034962,
"volume_molar": 11.177094295609507,
"formula_full": "Sb4 H24 C4 N12 Cl24",
"formula_reduced": "SbH6C(NCl2)3",
"formula_anonymous": "ABC3D6E6",
"energy": -334.59758482,
"energy_per_atom": -4.9205527179411765,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -315.52958482,
"band_gap": 1.5847,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.624000Z",
"spacegroup": 14
},
{
"id": "mp-774775",
"created_at": "2022-09-04T14:39:45.227612Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.131296 0.000000 0.000000\n-1.507497 8.004849 0.000000\n-0.237787 -0.266768 9.154004\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.146090 0.600851 0.754513 Na\n0.850377 0.896032 0.754988 Na\n0.149623 0.103968 0.245012 Na\n0.853910 0.399149 0.245487 Na\n0.273724 0.021939 0.659595 Mn\n0.760768 0.512320 0.655428 Mn\n0.239232 0.487680 0.344572 Mn\n0.726276 0.978061 0.340405 Mn\n0.484846 0.737458 0.566785 P\n0.982951 0.231296 0.565970 P\n0.515154 0.262542 0.433215 P\n0.017049 0.768704 0.434030 P\n0.737001 0.491972 0.918427 C\n0.240115 0.986134 0.920524 C\n0.262999 0.508028 0.081573 C\n0.759885 0.013866 0.079476 C\n0.276313 0.518705 0.948780 O\n0.777774 0.034136 0.948021 O\n0.351777 0.099511 0.860159 O\n0.851693 0.602538 0.852589 O\n0.641326 0.396494 0.819017 O\n0.144478 0.892464 0.815748 O\n0.619386 0.677136 0.665410 O\n0.110503 0.167582 0.668493 O\n0.416920 0.858971 0.672402 O\n0.925315 0.368306 0.663116 O\n0.338569 0.588779 0.526500 O\n0.443060 0.184729 0.573117 O\n0.941158 0.694984 0.576912 O\n0.835675 0.084969 0.525053 O\n0.661431 0.411221 0.473500 O\n0.556940 0.815271 0.426883 O\n0.058842 0.305016 0.423088 O\n0.164325 0.915031 0.474947 O\n0.583080 0.141029 0.327598 O\n0.380614 0.322864 0.334590 O\n0.074685 0.631694 0.336884 O\n0.889497 0.832418 0.331507 O\n0.358674 0.603506 0.180983 O\n0.855522 0.107536 0.184252 O\n0.648223 0.900489 0.139841 O\n0.148307 0.397462 0.147411 O\n0.723687 0.481295 0.051220 O\n0.222226 0.965864 0.051979 O\n",
"nsites": 44,
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"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5963881867180767,
"density_atomic": 0.0738462870050326,
"volume": 595.8322589326856,
"volume_molar": 8.154967574185001,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.60514793000004,
"energy_per_atom": -7.604662452954546,
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"updated_at": "2021-11-28T01:34:26.581000Z",
"spacegroup": 2
},
{
"id": "mp-15254",
"created_at": "2022-09-04T14:46:16.763145Z",
"structure_string": "Li18 Al6 F36\n1.0\n4.265328 7.228382 0.000000\n-4.265328 7.228382 0.000000\n0.000000 0.719544 10.022736\nLi Al F\n18 6 36\ndirect\n0.808297 0.191703 0.750000 Li\n0.191703 0.808297 0.250000 Li\n0.938655 0.656943 0.431582 Li\n0.343057 0.061345 0.068418 Li\n0.061345 0.343057 0.568418 Li\n0.656943 0.938655 0.931582 Li\n0.116991 0.549288 0.054431 Li\n0.450712 0.883009 0.445569 Li\n0.883009 0.450712 0.945569 Li\n0.549288 0.116991 0.554431 Li\n0.674316 0.376107 0.455878 Li\n0.623893 0.325684 0.044122 Li\n0.325684 0.623893 0.544122 Li\n0.376107 0.674316 0.955878 Li\n0.282228 0.995038 0.732179 Li\n0.004962 0.717772 0.767821 Li\n0.717772 0.004962 0.267821 Li\n0.995038 0.282228 0.232179 Li\n0.000000 0.000000 0.000000 Al\n0.338423 0.334323 0.799486 Al\n0.665677 0.661577 0.700514 Al\n0.661577 0.665677 0.200514 Al\n0.334323 0.338423 0.299486 Al\n0.000000 0.000000 0.500000 Al\n0.245557 0.556415 0.205850 F\n0.072886 0.063345 0.341886 F\n0.936655 0.927114 0.158114 F\n0.927114 0.936655 0.658114 F\n0.063345 0.072886 0.841886 F\n0.414858 0.118403 0.895943 F\n0.754443 0.443585 0.794150 F\n0.556415 0.245557 0.705850 F\n0.913023 0.229719 0.561548 F\n0.443585 0.754443 0.294150 F\n0.882977 0.573756 0.109333 F\n0.426244 0.117023 0.390667 F\n0.117023 0.426244 0.890667 F\n0.573756 0.882977 0.609333 F\n0.756747 0.452933 0.299905 F\n0.547067 0.243253 0.200095 F\n0.243253 0.547067 0.700095 F\n0.452933 0.756747 0.799905 F\n0.231141 0.264590 0.174515 F\n0.735410 0.768859 0.325485 F\n0.768859 0.735410 0.825485 F\n0.585142 0.881597 0.104057 F\n0.920437 0.229775 0.061750 F\n0.770225 0.079563 0.438250 F\n0.079563 0.770225 0.938250 F\n0.229775 0.920437 0.561750 F\n0.770281 0.086977 0.938452 F\n0.264590 0.231141 0.674515 F\n0.229719 0.913023 0.061548 F\n0.086977 0.770281 0.438452 F\n0.427867 0.413613 0.427572 F\n0.586387 0.572133 0.072428 F\n0.572133 0.586387 0.572428 F\n0.413613 0.427867 0.927572 F\n0.118403 0.414858 0.395943 F\n0.881597 0.585142 0.604057 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li",
"density": 2.60828782819132,
"density_atomic": 0.09708260790677739,
"volume": 618.0303691224941,
"volume_molar": 6.203109794684028,
"formula_full": "Li18 Al6 F36",
"formula_reduced": "Li3AlF6",
"formula_anonymous": "AB3C6",
"energy": -334.60525005,
"energy_per_atom": -5.5767541675,
"energy_above_hull": null,
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"energy_uncorrected": -317.97325005,
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"updated_at": "2021-11-28T01:37:28.045000Z",
"spacegroup": 15
},
{
"id": "mp-694928",
"created_at": "2022-09-04T14:39:43.598102Z",
"structure_string": "Ca3 La5 Mn7 Fe1 O24\n1.0\n-5.530717 0.000000 0.000000\n-0.000049 -7.784778 0.000000\n-0.012543 -0.017911 11.065158\nCa La Mn Fe O\n3 5 7 1 24\ndirect\n0.530454 0.249343 0.746401 Ca\n0.531857 0.250867 0.243455 Ca\n0.966989 0.750282 0.995219 Ca\n0.022754 0.250451 0.502961 La\n0.023514 0.249960 0.003849 La\n0.475512 0.749345 0.758145 La\n0.479810 0.750680 0.248015 La\n0.977390 0.749148 0.497153 La\n0.999540 0.001329 0.752470 Mn\n0.000643 0.001325 0.248071 Mn\n0.001168 0.499074 0.247462 Mn\n0.499299 0.498671 0.999835 Mn\n0.499680 0.002158 0.999667 Mn\n0.499934 0.497175 0.500124 Mn\n0.999127 0.498079 0.752663 Mn\n0.499953 0.003867 0.500479 Fe\n0.008357 0.751532 0.714001 O\n0.013452 0.750891 0.212219 O\n0.220326 0.541587 0.889412 O\n0.223269 0.960062 0.386638 O\n0.216506 0.958146 0.886355 O\n0.226491 0.540014 0.387100 O\n0.272282 0.039841 0.638929 O\n0.273767 0.459829 0.636906 O\n0.275267 0.042246 0.141266 O\n0.278934 0.458048 0.138685 O\n0.486750 0.247954 0.960636 O\n0.488962 0.253659 0.460125 O\n0.506924 0.745636 0.536446 O\n0.515255 0.752730 0.033579 O\n0.723091 0.538020 0.864034 O\n0.727684 0.961744 0.860780 O\n0.731413 0.542171 0.364697 O\n0.732122 0.957420 0.364116 O\n0.778631 0.035958 0.613024 O\n0.775194 0.462984 0.611989 O\n0.777466 0.039188 0.116713 O\n0.773738 0.461508 0.113717 O\n0.983131 0.248287 0.786444 O\n0.983363 0.248792 0.286222 O\n",
"nsites": 40,
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],
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"formula_full": "Ca3 La5 Mn7 Fe1 O24",
"formula_reduced": "Ca3La5Mn7FeO24",
"formula_anonymous": "AB3C5D7E24",
"energy": -334.60743565,
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"updated_at": "2021-11-28T01:34:32.915000Z",
"spacegroup": 1
},
{
"id": "mp-766082",
"created_at": "2022-09-04T14:45:27.405868Z",
"structure_string": "Li6 V6 Si6 O24\n1.0\n5.122617 -7.010172 0.000000\n5.122617 7.010172 0.000000\n-4.470624 0.000000 7.442932\nLi V Si O\n6 6 6 24\ndirect\n0.890938 0.125672 0.724416 Li\n0.432033 0.211587 0.606007 Li\n0.606007 0.432033 0.211587 Li\n0.724416 0.890938 0.125672 Li\n0.211587 0.606007 0.432034 Li\n0.125672 0.724416 0.890938 Li\n0.460501 0.054265 0.233817 V\n0.769792 0.531631 0.946840 V\n0.946840 0.769792 0.531631 V\n0.054265 0.233817 0.460501 V\n0.233817 0.460501 0.054265 V\n0.531631 0.946840 0.769792 V\n0.873251 0.279627 0.098294 Si\n0.795108 0.388885 0.568182 Si\n0.279627 0.098294 0.873251 Si\n0.388885 0.568182 0.795108 Si\n0.568182 0.795108 0.388885 Si\n0.098294 0.873251 0.279627 Si\n0.981561 0.309149 0.974808 O\n0.731070 0.065528 0.011615 O\n0.907683 0.266517 0.581478 O\n0.759683 0.401551 0.090267 O\n0.934723 0.599757 0.636220 O\n0.638263 0.302909 0.361126 O\n0.401551 0.090267 0.759683 O\n0.693421 0.376590 0.699398 O\n0.304771 0.022172 0.351528 O\n0.065528 0.011615 0.731070 O\n0.351528 0.304771 0.022172 O\n0.699398 0.693421 0.376590 O\n0.974808 0.981561 0.309149 O\n0.599757 0.636220 0.934723 O\n0.302909 0.361126 0.638263 O\n0.361126 0.638263 0.302909 O\n0.636220 0.934723 0.599757 O\n0.266517 0.581478 0.907683 O\n0.376590 0.699398 0.693421 O\n0.022172 0.351528 0.304771 O\n0.581478 0.907683 0.266517 O\n0.309149 0.974808 0.981561 O\n0.090267 0.759683 0.401551 O\n0.011615 0.731070 0.065528 O\n",
"nsites": 42,
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"elements": [
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"V",
"Si",
"O"
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"volume": 534.5577214902345,
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"formula_full": "Li6 V6 Si6 O24",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -334.61769455,
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"spacegroup": 146
},
{
"id": "mp-684477",
"created_at": "2022-09-04T14:43:54.613654Z",
"structure_string": "Li4 Sb2 P10 O30\n1.0\n14.084425 0.000000 0.000000\n0.000000 5.482990 0.000000\n0.000000 1.866535 8.846374\nLi Sb P O\n4 2 10 30\ndirect\n0.642106 0.938997 0.071453 Li\n0.357894 0.061003 0.928547 Li\n0.857894 0.938997 0.071453 Li\n0.142106 0.061003 0.928547 Li\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.354273 0.007480 0.480378 P\n0.416557 0.325240 0.178466 P\n0.583443 0.674760 0.821534 P\n0.916557 0.674760 0.821534 P\n0.750000 0.456779 0.006373 P\n0.250000 0.543221 0.993627 P\n0.083443 0.325240 0.178466 P\n0.854273 0.992520 0.519622 P\n0.145727 0.007480 0.480378 P\n0.645727 0.992520 0.519622 P\n0.945565 0.827202 0.931906 O\n0.135133 0.733146 0.483302 O\n0.750000 0.195172 0.099560 O\n0.351067 0.156612 0.309253 O\n0.445565 0.172798 0.068094 O\n0.648933 0.843388 0.690747 O\n0.659815 0.463022 0.893428 O\n0.250000 0.062151 0.537019 O\n0.054435 0.172798 0.068094 O\n0.635133 0.266854 0.516698 O\n0.851067 0.843388 0.690747 O\n0.078301 0.126348 0.575283 O\n0.008766 0.455457 0.254565 O\n0.148933 0.156612 0.309253 O\n0.840185 0.463022 0.893428 O\n0.508766 0.544543 0.745435 O\n0.991234 0.544543 0.745435 O\n0.750000 0.686727 0.072794 O\n0.250000 0.804828 0.900440 O\n0.159815 0.536978 0.106572 O\n0.250000 0.313273 0.927206 O\n0.578301 0.873652 0.424717 O\n0.921699 0.873652 0.424717 O\n0.491234 0.455457 0.254565 O\n0.864867 0.266854 0.516698 O\n0.554435 0.827202 0.931906 O\n0.364867 0.733146 0.483302 O\n0.750000 0.937849 0.462981 O\n0.340185 0.536978 0.106572 O\n0.421699 0.126348 0.575283 O\n",
"nsites": 46,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.06733423962351218,
"volume": 683.1591216771897,
"volume_molar": 8.943653026560877,
"formula_full": "Li4 Sb2 P10 O30",
"formula_reduced": "Li2Sb(PO3)5",
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"updated_at": "2021-11-28T01:36:24.538000Z",
"spacegroup": 11
},
{
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