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{
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"results": [
{
"id": "mp-1247250",
"created_at": "2022-09-04T14:40:43.539750Z",
"structure_string": "Mg2 Mn1 In3 S8\n1.0\n6.619674 0.003972 3.819571\n2.207191 6.147310 3.824989\n-0.002602 0.004806 7.643651\nMg Mn In S\n2 1 3 8\ndirect\n0.875834 0.871772 0.876244 Mg\n0.124032 0.128241 0.123848 Mg\n0.499887 0.000054 0.500106 Mn\n0.500021 0.500064 0.500063 In\n0.500122 0.499967 0.999763 In\n0.000037 0.499881 0.500066 In\n0.732349 0.758837 0.732380 S\n0.267517 0.241536 0.723732 S\n0.257336 0.728099 0.257143 S\n0.724293 0.242115 0.266905 S\n0.742740 0.271809 0.742761 S\n0.275648 0.757904 0.733084 S\n0.267724 0.241213 0.267576 S\n0.732463 0.758504 0.276330 S\n",
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"In",
"S"
],
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"density": 3.7622078643867227,
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"volume": 310.95740085964815,
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"formula_full": "Mg2 Mn1 In3 S8",
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"updated_at": "2021-11-28T01:35:10.405000Z",
"spacegroup": 166
},
{
"id": "mp-1518750",
"created_at": "2022-09-04T14:40:43.549084Z",
"structure_string": "Na1 Eu1 Fe4 O12\n1.0\n0.000000 -4.785930 -5.066980\n0.000000 -4.785930 5.066980\n-9.765985 0.000000 0.000000\nNa Eu Fe O\n1 1 4 12\ndirect\n0.001604 -0.001604 0.500000 Na\n0.481224 0.518776 0.000000 Eu\n0.546388 0.021839 0.267286 Fe\n0.546388 0.021839 0.732714 Fe\n0.978161 0.453612 0.732714 Fe\n0.978161 0.453612 0.267286 Fe\n0.297703 0.303541 0.260386 O\n0.696459 0.702297 0.260386 O\n0.696459 0.702297 0.739614 O\n0.297703 0.303541 0.739614 O\n0.174354 0.825646 0.172996 O\n0.794129 0.205871 0.297178 O\n0.794129 0.205871 0.702822 O\n0.174354 0.825646 0.827004 O\n0.571306 0.039105 0.000000 O\n0.428973 0.932091 0.500000 O\n0.960895 0.428694 0.000000 O\n0.067909 0.571027 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-Na-O",
"density": 2.0695686968792866,
"density_atomic": 0.03800239119219837,
"volume": 473.6544052968771,
"volume_molar": 15.846741668288239,
"formula_full": "Na1 Eu1 Fe4 O12",
"formula_reduced": "NaEu(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -91.46638356,
"energy_per_atom": -5.081465753333333,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.664000Z",
"spacegroup": 38
},
{
"id": "mp-1218143",
"created_at": "2022-09-04T14:40:42.457681Z",
"structure_string": "Sr1 Nd1 Mn1 Co1 O6\n1.0\n0.000000 3.875289 3.875289\n3.875289 0.000000 3.875289\n3.875289 3.875289 0.000000\nSr Nd Mn Co O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Co\n0.506236 0.506236 0.993764 O\n0.993764 0.993764 0.506236 O\n0.993764 0.506236 0.506236 O\n0.506236 0.993764 0.993764 O\n0.506236 0.993764 0.506236 O\n0.993764 0.506236 0.993764 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-Nd-O-Sr",
"density": 6.301781723832221,
"density_atomic": 0.08591276916085565,
"volume": 116.39713278566151,
"volume_molar": 7.0095991769566455,
"formula_full": "Sr1 Nd1 Mn1 Co1 O6",
"formula_reduced": "SrNdMnCoO6",
"formula_anonymous": "ABCDE6",
"energy": -76.71427362,
"energy_per_atom": -7.671427362,
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"energy_uncorrected": -69.28627362,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:11.007000Z",
"spacegroup": 216
},
{
"id": "mp-772056",
"created_at": "2022-09-04T14:40:43.511016Z",
"structure_string": "Mg8 Fe4 O16\n1.0\n5.918711 0.000000 0.000000\n0.000000 5.162925 0.000000\n0.000000 5.152660 9.748529\nMg Fe O\n8 4 16\ndirect\n0.129573 0.708039 0.038855 Mg\n0.629573 0.291961 0.461145 Mg\n0.614838 0.995681 0.745919 Mg\n0.114838 0.004319 0.754081 Mg\n0.885162 0.995681 0.245919 Mg\n0.385162 0.004319 0.254081 Mg\n0.370427 0.708039 0.538855 Mg\n0.870427 0.291961 0.961145 Mg\n0.630736 0.728895 0.028479 Fe\n0.130736 0.271105 0.471521 Fe\n0.869264 0.728895 0.528479 Fe\n0.369264 0.271105 0.971521 Fe\n0.879203 0.293542 0.607635 O\n0.138445 0.181147 0.884683 O\n0.398009 0.816002 0.119920 O\n0.358900 0.265101 0.607550 O\n0.898009 0.183998 0.380080 O\n0.858900 0.734899 0.892450 O\n0.620797 0.293542 0.107635 O\n0.361555 0.181147 0.384683 O\n0.638445 0.818853 0.615317 O\n0.379203 0.706458 0.892365 O\n0.141100 0.265101 0.107550 O\n0.101991 0.816002 0.619920 O\n0.641100 0.734899 0.392450 O\n0.601991 0.183998 0.880080 O\n0.861555 0.818853 0.115317 O\n0.120797 0.706458 0.392365 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.7559929501239284,
"density_atomic": 0.09399310413090357,
"volume": 297.8941940358155,
"volume_molar": 6.407002743108691,
"formula_full": "Mg8 Fe4 O16",
"formula_reduced": "Mg2FeO4",
"formula_anonymous": "AB2C4",
"energy": -189.03300739,
"energy_per_atom": -6.751178835357143,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:10.344000Z",
"spacegroup": 14
},
{
"id": "mp-758864",
"created_at": "2022-09-04T14:40:43.707933Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n4.898540 8.481747 0.000000\n-4.898540 8.481747 0.000000\n0.000000 0.022571 13.967827\nLi V P O\n10 6 16 58\ndirect\n0.321907 0.905384 0.060789 Li\n0.317196 0.769849 0.559465 Li\n0.775875 0.902038 0.557817 Li\n0.902038 0.775875 0.057817 Li\n0.769849 0.317196 0.059465 Li\n0.224969 0.679723 0.939898 Li\n0.905384 0.321907 0.560789 Li\n0.092089 0.230130 0.938959 Li\n0.230130 0.092089 0.438959 Li\n0.679723 0.224969 0.439898 Li\n0.569860 0.001911 0.754510 V\n0.431418 0.567215 0.750984 V\n0.001911 0.569860 0.254510 V\n0.998244 0.433259 0.746412 V\n0.567215 0.431418 0.250984 V\n0.433259 0.998244 0.246412 V\n0.319119 0.913274 0.842078 P\n0.320061 0.768040 0.342410 P\n0.766219 0.912506 0.342143 P\n0.662948 0.671214 0.627696 P\n0.671214 0.662948 0.127696 P\n0.912506 0.766219 0.842143 P\n0.086082 0.682801 0.657936 P\n0.768040 0.320061 0.842410 P\n0.230979 0.679725 0.159146 P\n0.913274 0.319119 0.342078 P\n0.086440 0.234319 0.157500 P\n0.330164 0.332534 0.872743 P\n0.332534 0.330164 0.372743 P\n0.234319 0.086440 0.657500 P\n0.679725 0.230979 0.659146 P\n0.682801 0.086082 0.157936 P\n0.247500 0.995954 0.567677 O\n0.338290 0.917069 0.336731 O\n0.210496 0.789312 0.250538 O\n0.236449 0.761104 0.068911 O\n0.480510 0.901744 0.823742 O\n0.334854 0.748436 0.843348 O\n0.514980 0.810904 0.166096 O\n0.619937 0.898384 0.324583 O\n0.767497 0.992838 0.073329 O\n0.746331 0.915559 0.834611 O\n0.510005 0.677861 0.667579 O\n0.669239 0.818197 0.671586 O\n0.480601 0.617229 0.320937 O\n0.666695 0.675514 0.520992 O\n0.675514 0.666695 0.020992 O\n0.617229 0.480601 0.820937 O\n0.818197 0.669239 0.171586 O\n0.677861 0.510005 0.167579 O\n0.915559 0.746331 0.334611 O\n0.007813 0.785459 0.754194 O\n0.997272 0.760957 0.932522 O\n0.992838 0.767497 0.573329 O\n0.898384 0.619937 0.824583 O\n0.810904 0.514980 0.666096 O\n0.748436 0.334854 0.343348 O\n0.079455 0.665732 0.161143 O\n0.901744 0.480510 0.323742 O\n0.248551 0.759362 0.433748 O\n0.761104 0.236449 0.568911 O\n0.097350 0.520516 0.676305 O\n0.917069 0.338290 0.836731 O\n0.789312 0.210496 0.750538 O\n0.254458 0.661783 0.660253 O\n0.184922 0.481415 0.324601 O\n0.095232 0.384202 0.177117 O\n0.995954 0.247500 0.067677 O\n0.003846 0.242794 0.431881 O\n0.999439 0.210085 0.249797 O\n0.084411 0.250619 0.656550 O\n0.326290 0.485867 0.833777 O\n0.377329 0.518781 0.175616 O\n0.185462 0.324280 0.832718 O\n0.323883 0.338540 0.479074 O\n0.338540 0.323883 0.979074 O\n0.518781 0.377329 0.675616 O\n0.324280 0.185462 0.332718 O\n0.485867 0.326290 0.333777 O\n0.250619 0.084411 0.156550 O\n0.210085 0.999439 0.749797 O\n0.242794 0.003846 0.931881 O\n0.384202 0.095232 0.677117 O\n0.481415 0.184922 0.824601 O\n0.661783 0.254458 0.160253 O\n0.520516 0.097350 0.176305 O\n0.759362 0.248551 0.933748 O\n0.665732 0.079455 0.661143 O\n0.760957 0.997272 0.432522 O\n0.785459 0.007813 0.254194 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.573202302991338,
"density_atomic": 0.0775410528972657,
"volume": 1160.6754955886552,
"volume_molar": 7.766390234575156,
"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.90858329,
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"updated_at": "2021-11-28T01:35:09.583000Z",
"spacegroup": 9
},
{
"id": "mp-1229253",
"created_at": "2022-09-04T14:40:43.718968Z",
"structure_string": "Ca2 Ce8 Si6 O26\n1.0\n4.852150 -8.404170 0.000000\n4.852150 8.404170 0.000000\n0.000000 0.000000 7.102947\nCa Ce Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.496990 Ca\n0.666667 0.333333 0.996990 Ca\n0.666667 0.333333 0.501502 Ce\n0.333333 0.666667 0.001502 Ce\n0.760141 0.764713 0.250111 Ce\n0.004572 0.239859 0.250111 Ce\n0.235287 0.995428 0.250111 Ce\n0.239859 0.235287 0.750111 Ce\n0.995428 0.760141 0.750111 Ce\n0.764713 0.004572 0.750111 Ce\n0.971987 0.600951 0.248803 Si\n0.628965 0.028013 0.248803 Si\n0.399049 0.371035 0.248803 Si\n0.028013 0.399049 0.748803 Si\n0.371035 0.971987 0.748803 Si\n0.600951 0.628965 0.748803 Si\n0.164518 0.676687 0.249157 O\n0.512169 0.835482 0.249157 O\n0.323313 0.487831 0.249157 O\n0.835482 0.323313 0.749157 O\n0.487831 0.164518 0.749157 O\n0.676687 0.512169 0.749157 O\n0.909918 0.658338 0.434027 O\n0.748420 0.090082 0.434027 O\n0.341662 0.251580 0.434027 O\n0.090082 0.341662 0.934027 O\n0.251580 0.909918 0.934027 O\n0.658338 0.748420 0.934027 O\n0.085992 0.334832 0.567544 O\n0.248840 0.914008 0.567544 O\n0.665168 0.751160 0.567544 O\n0.914008 0.665168 0.067544 O\n0.751160 0.085992 0.067544 O\n0.334832 0.248840 0.067544 O\n0.000000 0.000000 0.252687 O\n0.000000 0.000000 0.752687 O\n0.873198 0.405455 0.249794 O\n0.532257 0.126802 0.249794 O\n0.594545 0.467743 0.249794 O\n0.126802 0.594545 0.749794 O\n0.467743 0.873198 0.749794 O\n0.405455 0.532257 0.749794 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 5.118363597954227,
"density_atomic": 0.07250228157912479,
"volume": 579.2921144717857,
"volume_molar": 8.306139653588396,
"formula_full": "Ca2 Ce8 Si6 O26",
"formula_reduced": "CaCe4Si3O13",
"formula_anonymous": "AB3C4D13",
"energy": -365.20436991,
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"updated_at": "2021-11-28T01:35:08.857000Z",
"spacegroup": 173
},
{
"id": "mp-1234622",
"created_at": "2022-09-04T14:40:43.515059Z",
"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.848616 -0.132489 0.028822\n-3.037906 5.111795 -0.203940\n0.258796 -0.239699 15.028082\nBa Mg Ir O\n6 1 6 18\ndirect\n0.008578 0.973761 0.759112 Ba\n0.964902 0.021828 0.243092 Ba\n0.327715 0.651136 0.907690 Ba\n0.364825 0.620735 0.610227 Ba\n0.650567 0.347626 0.087439 Ba\n0.610092 0.386290 0.364596 Ba\n0.735492 0.155723 0.498232 Mg\n0.988465 0.001029 0.001306 Ir\n0.023416 0.960337 0.505993 Ir\n0.316085 0.683162 0.149969 Ir\n0.295672 0.666057 0.342172 Ir\n0.656481 0.313893 0.851805 Ir\n0.695413 0.325062 0.663988 Ir\n0.054405 0.316089 0.418136 O\n0.683578 0.918738 0.086808 O\n0.950946 0.684576 0.597896 O\n0.302091 0.091265 0.918189 O\n0.150433 0.883585 0.096852 O\n0.109350 0.836984 0.396129 O\n0.822735 0.113845 0.906897 O\n0.901816 0.141954 0.609583 O\n0.600979 0.789997 0.453098 O\n0.192179 0.379777 0.052510 O\n0.433098 0.182197 0.547154 O\n0.802161 0.628414 0.944430 O\n0.521539 0.461002 0.756661 O\n0.451860 0.524390 0.236913 O\n0.523836 0.028222 0.750929 O\n0.968516 0.478129 0.766449 O\n0.462799 0.963684 0.252691 O\n0.013310 0.522598 0.240908 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"Mg",
"Ir",
"O"
],
"chemical_system": "Ba-Ir-Mg-O",
"density": 8.583161660028168,
"density_atomic": 0.06998552116788351,
"volume": 442.9487625824234,
"volume_molar": 8.604838057223144,
"formula_full": "Ba6 Mg1 Ir6 O18",
"formula_reduced": "Ba6Mg(IrO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -214.72265332,
"energy_per_atom": -6.926537203870968,
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"updated_at": "2021-11-28T01:35:09.321000Z",
"spacegroup": 1
},
{
"id": "mp-758983",
"created_at": "2022-09-04T14:40:41.927499Z",
"structure_string": "Li6 Fe3 Ni6 O18\n1.0\n6.568255 0.000000 0.000000\n0.885776 6.579330 0.000000\n2.796696 2.411618 7.457176\nLi Fe Ni O\n6 3 6 18\ndirect\n0.834909 0.490356 0.672495 Li\n0.165091 0.509644 0.327505 Li\n0.504606 0.151134 0.335458 Li\n0.827562 0.162487 0.001518 Li\n0.495394 0.848866 0.664542 Li\n0.172438 0.837513 0.998482 Li\n0.500000 0.500000 0.500000 Fe\n0.831871 0.505939 0.159634 Fe\n0.168129 0.494061 0.840366 Fe\n0.831379 0.837830 0.827326 Ni\n0.836457 0.166156 0.498061 Ni\n0.168621 0.162170 0.172674 Ni\n0.502612 0.166458 0.832540 Ni\n0.163543 0.833844 0.501939 Ni\n0.497388 0.833542 0.167460 Ni\n0.148765 0.818920 0.739391 O\n0.463875 0.822139 0.433449 O\n0.813946 0.831277 0.061149 O\n0.490473 0.476133 0.742919 O\n0.829987 0.466062 0.419221 O\n0.810856 0.165660 0.732432 O\n0.170013 0.533938 0.580779 O\n0.509527 0.523867 0.257081 O\n0.536125 0.177861 0.566551 O\n0.147996 0.505142 0.082263 O\n0.147294 0.141382 0.411894 O\n0.482923 0.132501 0.098485 O\n0.852004 0.494858 0.917737 O\n0.851235 0.181080 0.260609 O\n0.186054 0.168723 0.938851 O\n0.852706 0.858618 0.588106 O\n0.189144 0.834340 0.267568 O\n0.517077 0.867499 0.901515 O\n",
"nsites": 33,
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"elements": [
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"Ni",
"O"
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