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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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"spacegroup": 166
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{
"id": "mp-1518750",
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"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",
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"density": 2.0695686968792866,
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"volume": 473.6544052968771,
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"formula_full": "Na1 Eu1 Fe4 O12",
"formula_reduced": "NaEu(FeO3)4",
"formula_anonymous": "ABC4D12",
"energy": -91.46638356,
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"updated_at": "2021-11-28T01:35:07.664000Z",
"spacegroup": 38
},
{
"id": "mp-1026597",
"created_at": "2022-09-04T14:40:43.559433Z",
"structure_string": "Cs1 Mg14 Sb1\n1.0\n6.657563 -0.050997 0.000000\n-3.372946 5.842113 0.000000\n0.000000 0.000000 10.586315\nCs Mg Sb\n1 14 1\ndirect\n0.170465 0.335232 0.125000 Cs\n0.167846 0.333922 0.625000 Mg\n0.160819 0.830409 0.625000 Mg\n0.661914 0.320938 0.125000 Mg\n0.670892 0.341447 0.625000 Mg\n0.661914 0.840975 0.125000 Mg\n0.670892 0.829444 0.625000 Mg\n0.337316 0.157180 0.392056 Mg\n0.337316 0.157180 0.857944 Mg\n0.337316 0.680138 0.392056 Mg\n0.337316 0.680138 0.857944 Mg\n0.818219 0.159110 0.393751 Mg\n0.818219 0.159110 0.856249 Mg\n0.829553 0.664777 0.367522 Mg\n0.829553 0.664777 0.882478 Mg\n0.190450 0.845224 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cs-Mg-Sb",
"density": 2.4099821585427175,
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"volume": 409.92567371646123,
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"formula_full": "Cs1 Mg14 Sb1",
"formula_reduced": "CsMg14Sb",
"formula_anonymous": "ABC14",
"energy": -25.90704755,
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"spacegroup": 38
},
{
"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,
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"elements": [
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"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,
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"updated_at": "2021-11-28T01:35:10.344000Z",
"spacegroup": 14
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{
"id": "mp-1019",
"created_at": "2022-09-04T14:40:43.512145Z",
"structure_string": "Y2 Ni4\n1.0\n0.000000 3.587422 3.587422\n3.587422 0.000000 3.587422\n3.587422 3.587422 0.000000\nY Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
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"density": 7.419684708914734,
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"formula_full": "Y2 Ni4",
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"updated_at": "2021-11-28T01:35:08.781000Z",
"spacegroup": 227
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{
"id": "mp-756093",
"created_at": "2022-09-04T14:40:43.512704Z",
"structure_string": "Na12 Nb1 O7\n1.0\n4.518636 -6.012192 0.000000\n4.518636 6.012192 0.000000\n-3.480783 0.000000 6.666984\nNa Nb O\n12 1 7\ndirect\n0.204562 0.676837 0.068648 Na\n0.931352 0.795438 0.323163 Na\n0.632535 0.833604 0.570136 Na\n0.429864 0.367465 0.166396 Na\n0.323163 0.931352 0.795438 Na\n0.166396 0.429864 0.367465 Na\n0.833604 0.570136 0.632535 Na\n0.676837 0.068648 0.204562 Na\n0.570136 0.632535 0.833604 Na\n0.367465 0.166396 0.429864 Na\n0.068648 0.204562 0.676837 Na\n0.795438 0.323163 0.931352 Na\n0.000000 0.000000 0.000000 Nb\n0.095166 0.294311 0.018000 O\n0.982000 0.904834 0.705689 O\n0.705689 0.982000 0.904834 O\n0.500000 0.500000 0.500000 O\n0.294311 0.018000 0.095166 O\n0.018000 0.095166 0.294311 O\n0.904834 0.705689 0.982000 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Na12 Nb1 O7",
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{
"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",
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"formula_full": "Ba6 Mg1 Ir6 O18",
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{
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{
"id": "mp-1189705",
"created_at": "2022-09-04T14:40:43.560420Z",
"structure_string": "Ta9 Co2 S6\n1.0\n5.163943 -8.944211 0.000000\n5.163943 8.944211 0.000000\n0.000000 0.000000 3.327700\nTa Co S\n9 2 6\ndirect\n0.541749 0.541749 0.000000 Ta\n0.458251 0.000000 0.000000 Ta\n0.000000 0.458251 0.000000 Ta\n0.798322 0.537093 0.500000 Ta\n0.462907 0.261228 0.500000 Ta\n0.738772 0.201678 0.500000 Ta\n0.537093 0.798322 0.500000 Ta\n0.261228 0.462907 0.500000 Ta\n0.201678 0.738772 0.500000 Ta\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.000000 Co\n0.723499 0.723499 0.500000 S\n0.276501 0.000000 0.500000 S\n0.000000 0.276501 0.500000 S\n0.295465 0.295465 0.000000 S\n0.704535 0.000000 0.000000 S\n0.000000 0.704535 0.000000 S\n",
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{
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"structure_string": "Li5 Os1 O6\n1.0\n4.432966 2.542777 0.000000\n-4.432966 2.542777 0.000000\n0.000000 1.682167 4.757066\nLi Os O\n5 1 6\ndirect\n0.830360 0.169640 0.000000 Li\n0.169640 0.830360 0.000000 Li\n0.682317 0.317683 0.500000 Li\n0.317683 0.682317 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Os\n0.422138 0.114329 0.235044 O\n0.577862 0.885671 0.764956 O\n0.885671 0.577862 0.764956 O\n0.114329 0.422138 0.235044 O\n0.729387 0.729387 0.228281 O\n0.270613 0.270613 0.771719 O\n",
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{
"id": "mp-756455",
"created_at": "2022-09-04T14:40:43.580421Z",
"structure_string": "Ti6 V2 O16\n1.0\n2.975254 -5.153292 0.000000\n2.975254 5.153292 0.000000\n0.000000 0.000000 9.009152\nTi V O\n6 2 16\ndirect\n0.166806 0.833194 0.209305 Ti\n0.166806 0.333611 0.209305 Ti\n0.666389 0.833194 0.209305 Ti\n0.333611 0.166806 0.709305 Ti\n0.833194 0.666389 0.709305 Ti\n0.833194 0.166806 0.709305 Ti\n0.333333 0.666667 0.485407 V\n0.666667 0.333333 0.985407 V\n0.169731 0.830269 0.604525 O\n0.049564 0.524782 0.339414 O\n0.333333 0.666667 0.098054 O\n0.000000 0.000000 0.312368 O\n0.000000 0.000000 0.812368 O\n0.169731 0.339463 0.604525 O\n0.475218 0.950436 0.339414 O\n0.475218 0.524782 0.339414 O\n0.339463 0.169731 0.104525 O\n0.660537 0.830269 0.604525 O\n0.524782 0.475218 0.839414 O\n0.524782 0.049564 0.839414 O\n0.666667 0.333333 0.598054 O\n0.830269 0.660537 0.104525 O\n0.950436 0.475218 0.839414 O\n0.830269 0.169731 0.104525 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.877366633041046,
"density_atomic": 0.08687374276074912,
"volume": 276.26299083367644,
"volume_molar": 6.932060906579122,
"formula_full": "Ti6 V2 O16",
"formula_reduced": "Ti3VO8",
"formula_anonymous": "AB3C8",
"energy": -219.87394542,
"energy_per_atom": -9.161414392500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.48194542,
"band_gap": 1.3830999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.645000Z",
"spacegroup": 186
},
{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4856574852371423,
"density_atomic": 0.079028718052951,
"volume": 961.6757284241698,
"volume_molar": 7.620192897428795,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -635.37406368,
"energy_per_atom": -8.360185048421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.71006368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9986362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.333000Z",
"spacegroup": 62
}
]
}