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{
"id": "mp-764250",
"created_at": "2022-09-04T14:41:09.081691Z",
"structure_string": "Li4 Nb3 Fe2 Ni3 O16\n1.0\n6.052260 0.000000 0.000000\n-3.015722 5.257403 0.000000\n-0.062603 -0.281672 9.745344\nLi Nb Fe Ni O\n4 3 2 3 16\ndirect\n0.658886 0.329342 0.883789 Li\n0.975222 0.946745 0.985596 Li\n0.995272 0.988985 0.503530 Li\n0.329624 0.663901 0.403958 Li\n0.338465 0.170776 0.215390 Nb\n0.835524 0.171142 0.213212 Nb\n0.176854 0.346818 0.717247 Nb\n0.685679 0.357220 0.506415 Fe\n0.345625 0.699097 0.974354 Fe\n0.827944 0.657163 0.212757 Ni\n0.168207 0.829046 0.712222 Ni\n0.662594 0.837565 0.712915 Ni\n0.344758 0.202029 0.595157 O\n0.515874 0.027558 0.330999 O\n0.653660 0.311299 0.099149 O\n0.003449 0.005463 0.316128 O\n0.019628 0.001432 0.804146 O\n0.848981 0.183929 0.598430 O\n0.511090 0.468634 0.341087 O\n0.957605 0.466691 0.340072 O\n0.157591 0.316001 0.104239 O\n0.855411 0.682828 0.600779 O\n0.032228 0.499741 0.848955 O\n0.476532 0.517826 0.847352 O\n0.317382 0.667181 0.606114 O\n0.172230 0.843449 0.101009 O\n0.462856 0.961693 0.835186 O\n0.670525 0.846444 0.097654 O\n",
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"formula_full": "Li4 Nb3 Fe2 Ni3 O16",
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{
"id": "mp-23411",
"created_at": "2022-09-04T14:41:09.098641Z",
"structure_string": "K4 Te2 Br12\n1.0\n7.701415 0.000000 0.000000\n0.000000 7.701415 0.000000\n0.000000 0.000000 11.097445\nK Te Br\n4 2 12\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.207517 0.298379 0.500000 Br\n0.792483 0.701621 0.500000 Br\n0.000000 0.000000 0.246491 Br\n0.500000 0.500000 0.253509 Br\n0.000000 0.000000 0.753509 Br\n0.500000 0.500000 0.746491 Br\n0.201621 0.292483 0.000000 Br\n0.707517 0.201621 0.000000 Br\n0.292483 0.798379 0.000000 Br\n0.701621 0.207517 0.500000 Br\n0.298379 0.792483 0.500000 Br\n0.798379 0.707517 0.000000 Br\n",
"nsites": 18,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-K-Te",
"density": 3.457366739178906,
"density_atomic": 0.02734692192926702,
"volume": 658.2093606935767,
"volume_molar": 22.021274553590725,
"formula_full": "K4 Te2 Br12",
"formula_reduced": "K2TeBr6",
"formula_anonymous": "AB2C6",
"energy": -55.3038948,
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"updated_at": "2021-11-28T01:35:13.440000Z",
"spacegroup": 128
},
{
"id": "mp-1213877",
"created_at": "2022-09-04T14:41:09.099947Z",
"structure_string": "Ce4 Ga18 Ir6\n1.0\n3.855851 -6.653431 0.000000\n3.855851 6.653431 0.000000\n0.000000 0.000000 9.492642\nCe Ga Ir\n4 18 6\ndirect\n0.997217 0.668264 0.250000 Ce\n0.002783 0.331736 0.750000 Ce\n0.668264 0.997217 0.250000 Ce\n0.331736 0.002783 0.750000 Ce\n0.129044 0.129044 0.250000 Ga\n0.870956 0.870956 0.750000 Ga\n0.001005 0.334223 0.079243 Ga\n0.998995 0.665777 0.920757 Ga\n0.998995 0.665777 0.579243 Ga\n0.334223 0.001005 0.420757 Ga\n0.001005 0.334223 0.420757 Ga\n0.665777 0.998995 0.579243 Ga\n0.665777 0.998995 0.920757 Ga\n0.334223 0.001005 0.079243 Ga\n0.333843 0.333843 0.564240 Ga\n0.666157 0.666157 0.435760 Ga\n0.666157 0.666157 0.064240 Ga\n0.333843 0.333843 0.935760 Ga\n0.339099 0.544015 0.250000 Ga\n0.660901 0.455985 0.750000 Ga\n0.544015 0.339099 0.250000 Ga\n0.455985 0.660901 0.750000 Ga\n0.671574 0.328426 0.000000 Ir\n0.328426 0.671574 0.000000 Ir\n0.328426 0.671574 0.500000 Ir\n0.671574 0.328426 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ce-Ga-Ir",
"density": 10.12148216799916,
"density_atomic": 0.05748771311529917,
"volume": 487.06059925957254,
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"formula_full": "Ce4 Ga18 Ir6",
"formula_reduced": "Ce2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -150.10004974,
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"updated_at": "2021-11-28T01:35:15.846000Z",
"spacegroup": 63
},
{
"id": "mp-1220520",
"created_at": "2022-09-04T14:41:09.104018Z",
"structure_string": "Nd12 Rh3\n1.0\n10.026222 0.000000 0.000000\n0.000000 6.486293 0.000000\n0.000000 0.059786 7.290803\nNd Rh\n12 3\ndirect\n0.000000 0.155840 0.475154 Nd\n0.000000 0.351987 0.960708 Nd\n0.500000 0.860489 0.535150 Nd\n0.500000 0.651932 0.033479 Nd\n0.182953 0.666979 0.318760 Nd\n0.819322 0.840902 0.821721 Nd\n0.686185 0.337751 0.677759 Nd\n0.319667 0.175117 0.179067 Nd\n0.313815 0.337751 0.677759 Nd\n0.680333 0.175117 0.179067 Nd\n0.817047 0.666979 0.318760 Nd\n0.180678 0.840902 0.821721 Nd\n0.000000 0.579923 0.616228 Rh\n0.500000 0.076308 0.880198 Rh\n0.500000 0.440023 0.382469 Rh\n",
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"elements": [
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"chemical_system": "Nd-Rh",
"density": 7.1431410010529985,
"density_atomic": 0.0316360327264809,
"volume": 474.1428904719861,
"volume_molar": 19.03570151183709,
"formula_full": "Nd12 Rh3",
"formula_reduced": "Nd4Rh",
"formula_anonymous": "AB4",
"energy": -83.97713648,
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"updated_at": "2021-11-28T01:35:23.741000Z",
"spacegroup": 6
},
{
"id": "mp-18787",
"created_at": "2022-09-04T14:41:09.120629Z",
"structure_string": "Ba4 Mn6 Sb4 O4\n1.0\n4.527806 -4.340362 -0.000442\n4.363338 0.021141 10.210745\n-4.159325 -4.339135 1.786389\nBa Mn Sb O\n4 6 4 4\ndirect\n0.418252 0.163510 0.000004 Ba\n0.918252 0.163510 0.499997 Ba\n0.081748 0.836490 0.499997 Ba\n0.581748 0.836490 0.000004 Ba\n0.500001 0.999999 0.499997 Mn\n0.000000 0.500001 0.249984 Mn\n0.500000 0.500001 0.750037 Mn\n0.000000 0.000000 0.000001 Mn\n0.499999 0.500000 0.250014 Mn\n0.000002 0.500000 0.749965 Mn\n0.332288 0.335484 0.500001 Sb\n0.832287 0.335486 0.999999 Sb\n0.167714 0.664512 0.999999 Sb\n0.667712 0.664515 0.500002 Sb\n0.250003 0.000001 0.250004 O\n0.749996 0.000000 0.749996 O\n0.749996 0.000001 0.250004 O\n0.250003 0.000001 0.749997 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-Mn-O-Sb",
"density": 5.667763031489997,
"density_atomic": 0.04296422577788383,
"volume": 418.95320290551217,
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"formula_full": "Ba4 Mn6 Sb4 O4",
"formula_reduced": "Ba2Mn3(SbO)2",
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"energy": -123.70950287,
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"updated_at": "2021-11-28T01:35:14.938000Z",
"spacegroup": 139
},
{
"id": "mp-1147644",
"created_at": "2022-09-04T14:41:09.135298Z",
"structure_string": "Na2 Au4 O8\n1.0\n6.188379 0.000000 0.000000\n0.000000 6.188379 0.000000\n0.000000 0.000000 5.619751\nNa Au O\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.767180 0.000000 Au\n0.000000 0.232820 0.000000 Au\n0.232820 0.000000 0.500000 Au\n0.767180 0.000000 0.500000 Au\n0.235000 0.235000 0.250000 O\n0.235000 0.235000 0.750000 O\n0.235000 0.765000 0.250000 O\n0.235000 0.765000 0.750000 O\n0.765000 0.765000 0.250000 O\n0.765000 0.235000 0.750000 O\n0.765000 0.765000 0.750000 O\n0.765000 0.235000 0.250000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.421325992105081,
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"volume": 215.21417900711515,
"volume_molar": 9.257500568062031,
"formula_full": "Na2 Au4 O8",
"formula_reduced": "Na(AuO2)2",
"formula_anonymous": "AB2C4",
"energy": -65.36758326,
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"updated_at": "2021-11-28T01:35:12.147000Z",
"spacegroup": 131
},
{
"id": "mp-1222640",
"created_at": "2022-09-04T14:41:09.388349Z",
"structure_string": "Li2 Nb1 O3\n1.0\n1.518110 -2.629444 0.000000\n1.518110 2.629444 0.000000\n0.000000 0.000000 8.110645\nLi Nb O\n2 1 3\ndirect\n0.333333 0.666667 0.605153 Li\n0.666667 0.333333 0.394847 Li\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.146314 O\n0.666667 0.333333 0.853686 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-1238027",
"created_at": "2022-09-04T14:41:09.045008Z",
"structure_string": "Sr4 Ni8 B8\n1.0\n3.249728 0.000000 0.000000\n0.000000 6.281790 0.000000\n0.000000 0.000000 13.384795\nSr Ni B\n4 8 8\ndirect\n0.500000 0.641377 0.398269 Sr\n0.500000 0.358623 0.601731 Sr\n0.000000 0.858623 0.898269 Sr\n0.000000 0.141377 0.101731 Sr\n0.500000 0.694276 0.130389 Ni\n0.500000 0.305724 0.869611 Ni\n0.000000 0.805724 0.630389 Ni\n0.000000 0.194276 0.369611 Ni\n0.500000 0.623781 0.758292 Ni\n0.500000 0.376219 0.241708 Ni\n0.000000 0.876219 0.258292 Ni\n0.000000 0.123781 0.741708 Ni\n0.500000 0.072085 0.446091 B\n0.500000 0.927915 0.553909 B\n0.000000 0.427915 0.946091 B\n0.000000 0.572085 0.053909 B\n0.500000 0.060595 0.309864 B\n0.500000 0.939405 0.690136 B\n0.000000 0.439405 0.809864 B\n0.000000 0.560595 0.190136 B\n",
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{
"id": "mp-1019589",
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"structure_string": "Ce3 Zr5 O16\n1.0\n5.275688 -5.323877 0.000000\n5.275688 5.323877 0.000000\n0.000000 0.000000 5.359081\nCe Zr O\n3 5 16\ndirect\n0.256892 0.743108 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.743108 0.256892 0.000000 Ce\n0.500000 0.000000 0.500084 Zr\n0.247179 0.247179 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.752821 0.752821 0.000000 Zr\n0.000000 0.500000 0.499916 Zr\n0.481319 0.759717 0.307993 O\n0.244277 0.019408 0.222039 O\n0.270271 0.989029 0.723516 O\n0.521418 0.724413 0.790207 O\n0.518681 0.240283 0.307993 O\n0.275587 0.478582 0.209793 O\n0.240283 0.518681 0.692007 O\n0.478582 0.275587 0.790207 O\n0.010971 0.729729 0.276484 O\n0.755723 0.980592 0.222039 O\n0.729729 0.010971 0.723516 O\n0.980592 0.755723 0.777961 O\n0.989029 0.270271 0.276484 O\n0.724413 0.521418 0.209793 O\n0.759717 0.481319 0.692007 O\n0.019408 0.244277 0.777961 O\n",
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{
"id": "mp-1183584",
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"structure_string": "Ca1 Pr1 Rh2\n1.0\n0.000000 3.502605 3.502605\n3.502605 0.000000 3.502605\n3.502605 3.502605 0.000000\nCa Pr Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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"structure_string": "Ti2 Fe1 Mo1\n1.0\n-4.445577 5.518866 7.891643\n4.445577 -5.518866 7.891643\n4.445577 5.518866 -7.891643\nTi Fe Mo\n2 1 1\ndirect\n0.000000 0.245528 0.245528 Ti\n0.000000 0.754472 0.754472 Ti\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Mo\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.770000Z",
"spacegroup": 71
},
{
"id": "mp-19418",
"created_at": "2022-09-04T14:41:09.076141Z",
"structure_string": "V2 Cr2 O8\n1.0\n-1.914036 4.705070 0.000000\n0.000000 0.000000 6.191751\n5.079392 -0.031512 0.000000\nV Cr O\n2 2 8\ndirect\n0.354917 0.250000 0.645083 V\n0.645083 0.750000 0.354917 V\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.789888 0.750000 0.742901 O\n0.210112 0.250000 0.257099 O\n0.742901 0.250000 0.789888 O\n0.257099 0.750000 0.210112 O\n0.765107 0.967764 0.234893 O\n0.234893 0.467764 0.765107 O\n0.234893 0.032236 0.765107 O\n0.765107 0.532236 0.234893 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-V",
"density": 3.756065466675945,
"density_atomic": 0.08129940822036741,
"volume": 147.6025504081556,
"volume_molar": 7.407361125774237,
"formula_full": "V2 Cr2 O8",
"formula_reduced": "VCrO4",
"formula_anonymous": "ABC4",
"energy": -105.31691557,
"energy_per_atom": -8.776409630833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.42291557,
"band_gap": 1.6011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.524000Z",
"spacegroup": 63
}
]
}