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{
"id": "mp-753948",
"created_at": "2022-09-04T14:43:52.135229Z",
"structure_string": "Pr2 Ti2 O6\n1.0\n4.754372 -2.837969 0.000000\n4.754372 2.837969 0.000000\n3.060337 0.000000 4.614375\nPr Ti O\n2 2 6\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.750000 0.170796 0.329204 O\n0.670796 0.250000 0.829204 O\n0.829204 0.670796 0.250000 O\n0.170796 0.329204 0.750000 O\n0.329204 0.750000 0.170796 O\n0.250000 0.829204 0.670796 O\n",
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"formula_full": "Pr2 Ti2 O6",
"formula_reduced": "PrTiO3",
"formula_anonymous": "ABC3",
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{
"id": "mp-753949",
"created_at": "2022-09-04T14:45:26.444172Z",
"structure_string": "Li2 Mn2 V2 O8\n1.0\n-2.945643 2.965149 4.279943\n2.945643 -2.965149 4.279943\n2.945643 2.965149 -4.279943\nLi Mn V O\n2 2 2 8\ndirect\n0.129436 0.379436 0.750000 Li\n0.870564 0.620564 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.269783 0.792429 0.022646 O\n0.270593 0.241840 0.028753 O\n0.713087 0.241840 0.471247 O\n0.269783 0.247136 0.477354 O\n0.730217 0.752864 0.522646 O\n0.729407 0.758160 0.971247 O\n0.286913 0.758160 0.528753 O\n0.730217 0.207571 0.977354 O\n",
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"volume": 149.52871776256558,
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"formula_full": "Li2 Mn2 V2 O8",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:06.675000Z",
"spacegroup": 74
},
{
"id": "mp-753950",
"created_at": "2022-09-04T14:42:59.105560Z",
"structure_string": "Li4 Co2 C4 O12\n1.0\n-1.720847 2.119123 4.644050\n-0.861250 6.243826 -0.043879\n-6.908990 -2.146907 -4.704493\nLi Co C O\n4 2 4 12\ndirect\n0.777712 0.454861 0.830040 Li\n0.197560 0.954883 0.669941 Li\n0.482235 0.045156 0.330120 Li\n0.402177 0.545019 0.169925 Li\n0.121936 0.499986 0.499928 Co\n0.871883 0.999979 0.000006 Co\n0.152010 0.606384 0.800988 C\n0.600919 0.106463 0.699022 C\n0.008618 0.893675 0.300972 C\n0.957431 0.393620 0.199041 C\n0.136354 0.662098 0.948904 O\n0.853516 0.108823 0.750298 O\n0.958797 0.547802 0.696323 O\n0.512550 0.047857 0.803789 O\n0.353255 0.608699 0.749600 O\n0.437354 0.162125 0.551092 O\n0.809957 0.452238 0.303517 O\n0.049164 0.837658 0.448899 O\n0.756617 0.952562 0.196454 O\n0.212058 0.891233 0.249406 O\n0.212427 0.391249 0.250660 O\n0.850346 0.337553 0.051105 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "C-Co-Li-O",
"density": 2.5444424064115436,
"density_atomic": 0.08740874125644636,
"volume": 251.691074413882,
"volume_molar": 6.8896321734365085,
"formula_full": "Li4 Co2 C4 O12",
"formula_reduced": "Li2Co(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -161.33205767,
"energy_per_atom": -7.333275348636364,
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"updated_at": "2021-11-28T01:36:00.857000Z",
"spacegroup": 43
},
{
"id": "mp-753951",
"created_at": "2022-09-04T14:45:00.647790Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.946293 4.821744 0.138262\n-2.946147 4.821635 -0.137573\n-0.163146 0.000668 9.406733\nLi Fe Si O\n4 2 4 12\ndirect\n0.604061 0.735898 0.881649 Li\n0.264008 0.395930 0.381666 Li\n0.735956 0.603995 0.618350 Li\n0.395889 0.264063 0.118354 Li\n0.260480 0.260052 0.749994 Fe\n0.739661 0.740113 0.249872 Fe\n0.139654 0.805404 0.632234 Si\n0.194597 0.860300 0.132247 Si\n0.805434 0.139659 0.867764 Si\n0.860306 0.194671 0.367790 Si\n0.376143 0.858796 0.698805 O\n0.141196 0.623845 0.198765 O\n0.225476 0.497452 0.586302 O\n0.502572 0.774486 0.086297 O\n0.887817 0.887811 0.750021 O\n0.999995 0.000011 0.500010 O\n0.112158 0.112110 0.249996 O\n0.999973 0.999974 0.000025 O\n0.497476 0.225456 0.913734 O\n0.774463 0.502644 0.413653 O\n0.858880 0.376081 0.801211 O\n0.623806 0.141249 0.301262 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.0822502080382803,
"volume": 267.47652710812497,
"volume_molar": 7.321733164732201,
"formula_full": "Li4 Fe2 Si4 O12",
"formula_reduced": "Li2Fe(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -165.13624265,
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"updated_at": "2021-11-28T01:36:47.133000Z",
"spacegroup": 15
},
{
"id": "mp-753952",
"created_at": "2022-09-04T14:40:06.049718Z",
"structure_string": "Li4 V4 F14\n1.0\n5.509260 0.000000 0.000000\n0.956351 6.806724 0.000000\n2.516589 2.422401 8.097618\nLi V F\n4 4 14\ndirect\n0.120828 0.427846 0.267029 Li\n0.578857 0.254870 0.342021 Li\n0.421143 0.745130 0.657979 Li\n0.879172 0.572154 0.732971 Li\n0.297176 0.003968 0.176550 V\n0.782987 0.783494 0.300489 V\n0.217013 0.216506 0.699511 V\n0.702824 0.996032 0.823450 V\n0.399251 0.278623 0.173446 F\n0.150700 0.723543 0.202049 F\n0.687944 0.898665 0.082866 F\n0.894768 0.062157 0.271748 F\n0.750235 0.501827 0.301551 F\n0.196022 0.313962 0.475470 F\n0.422721 0.872166 0.396080 F\n0.577279 0.127834 0.603920 F\n0.803978 0.686038 0.524530 F\n0.249765 0.498173 0.698449 F\n0.105232 0.937843 0.728252 F\n0.312056 0.101335 0.917134 F\n0.849300 0.276457 0.797951 F\n0.600749 0.721377 0.826554 F\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "F-Li-V",
"density": 2.7205716049320983,
"density_atomic": 0.07244926530240227,
"volume": 303.6607743111306,
"volume_molar": 8.312217846328275,
"formula_full": "Li4 V4 F14",
"formula_reduced": "Li2V2F7",
"formula_anonymous": "A2B2C7",
"energy": -138.76388463,
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"updated_at": "2021-11-28T01:34:49.767000Z",
"spacegroup": 2
},
{
"id": "mp-753953",
"created_at": "2022-09-04T14:46:06.176820Z",
"structure_string": "Gd4 As4 O12\n1.0\n12.060432 0.000000 0.000000\n0.000000 4.442310 0.000000\n0.000000 3.259152 5.624050\nGd As O\n4 4 12\ndirect\n0.354941 0.645815 0.349335 Gd\n0.145059 0.645815 0.849335 Gd\n0.854941 0.354185 0.150665 Gd\n0.645059 0.354185 0.650665 Gd\n0.067634 0.788613 0.277266 As\n0.567634 0.211387 0.222734 As\n0.432366 0.788613 0.777266 As\n0.932366 0.211387 0.722734 As\n0.176522 0.613710 0.498306 O\n0.152216 0.047420 0.012383 O\n0.449937 0.441394 0.709771 O\n0.949937 0.558606 0.790229 O\n0.652216 0.952580 0.487617 O\n0.676522 0.386290 0.001694 O\n0.323478 0.613710 0.998306 O\n0.347784 0.047420 0.512383 O\n0.050063 0.441394 0.209771 O\n0.550063 0.558606 0.290229 O\n0.847784 0.952580 0.987617 O\n0.823478 0.386290 0.501694 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "As-Gd-O",
"density": 6.176031602613676,
"density_atomic": 0.06637569727715305,
"volume": 301.315102069506,
"volume_molar": 9.072809788881662,
"formula_full": "Gd4 As4 O12",
"formula_reduced": "GdAsO3",
"formula_anonymous": "ABC3",
"energy": -189.48369384,
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"updated_at": "2021-11-28T01:37:16.818000Z",
"spacegroup": 14
},
{
"id": "mp-753954",
"created_at": "2022-09-04T14:45:00.405502Z",
"structure_string": "Cd1 Cu1 H8 Cl4 O4\n1.0\n3.884223 0.000000 0.000000\n1.835088 7.024352 0.000000\n1.164294 0.104970 8.724471\nCd Cu H Cl O\n1 1 8 4 4\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cu\n0.166812 0.325915 0.111997 H\n0.192616 0.435626 0.701947 H\n0.344390 0.349096 0.941677 H\n0.391655 0.573080 0.762822 H\n0.608345 0.426920 0.237178 H\n0.655610 0.650904 0.058323 H\n0.807384 0.564374 0.298053 H\n0.833188 0.674085 0.888003 H\n0.066668 0.949515 0.194227 Cl\n0.379662 0.256451 0.473985 Cl\n0.620338 0.743549 0.526015 Cl\n0.933332 0.050485 0.805773 Cl\n0.385468 0.274775 0.039060 O\n0.209296 0.500853 0.795428 O\n0.790704 0.499147 0.204572 O\n0.614532 0.725225 0.960940 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.7194117115142973,
"density_atomic": 0.07561761571995482,
"volume": 238.03977193173998,
"volume_molar": 7.963938961395751,
"formula_full": "Cd1 Cu1 H8 Cl4 O4",
"formula_reduced": "CdCuH8(ClO)4",
"formula_anonymous": "ABC4D4E8",
"energy": -81.45991262999999,
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"updated_at": "2021-11-28T01:36:46.829000Z",
"spacegroup": 2
},
{
"id": "mp-753955",
"created_at": "2022-09-04T14:45:32.792203Z",
"structure_string": "K3 H8 Rh1 C4 Cl2 O12\n1.0\n5.994975 5.809252 0.000000\n-5.994975 5.809252 0.000000\n0.000000 2.913700 5.752396\nK H Rh C Cl O\n3 8 1 4 2 12\ndirect\n0.500000 0.500000 0.000000 K\n0.769214 0.230786 0.500000 K\n0.230786 0.769214 0.500000 K\n0.873061 0.545611 0.978472 H\n0.545611 0.873061 0.978472 H\n0.377173 0.869732 0.923463 H\n0.869732 0.377173 0.923463 H\n0.622827 0.130268 0.076537 H\n0.130268 0.622827 0.076537 H\n0.454389 0.126939 0.021528 H\n0.126939 0.454389 0.021528 H\n0.000000 0.000000 0.000000 Rh\n0.702779 0.831762 0.392291 C\n0.831762 0.702779 0.392291 C\n0.297221 0.168238 0.607709 C\n0.168238 0.297221 0.607709 C\n0.861403 0.861403 0.820674 Cl\n0.138597 0.138597 0.179326 Cl\n0.572994 0.181830 0.955567 O\n0.181830 0.572994 0.955567 O\n0.787276 0.554872 0.532268 O\n0.554872 0.787276 0.532268 O\n0.762639 0.985159 0.240038 O\n0.985159 0.762639 0.240038 O\n0.237361 0.014841 0.759962 O\n0.014841 0.237361 0.759962 O\n0.445128 0.212724 0.467732 O\n0.212724 0.445128 0.467732 O\n0.818170 0.427006 0.044433 O\n0.427006 0.818170 0.044433 O\n",
"nsites": 30,
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"elements": [
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"H",
"Rh",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-O-Rh",
"density": 2.2346888556842797,
"density_atomic": 0.0748746647570562,
"volume": 400.6695735779277,
"volume_molar": 8.042961901118192,
"formula_full": "K3 H8 Rh1 C4 Cl2 O12",
"formula_reduced": "K3H8RhC4(ClO6)2",
"formula_anonymous": "AB2C3D4E8F12",
"energy": -183.8809017,
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"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 12
},
{
"id": "mp-753956",
"created_at": "2022-09-04T14:39:31.014939Z",
"structure_string": "Li4 Mn7 O9 F7\n1.0\n2.930048 5.327707 0.000000\n-2.930048 5.327707 0.000000\n0.000000 3.906675 10.123269\nLi Mn O F\n4 7 9 7\ndirect\n0.007604 0.007604 0.010772 Li\n0.608749 0.608749 0.124480 Li\n0.123571 0.123571 0.612974 Li\n0.512386 0.512386 0.508020 Li\n0.289935 0.289935 0.073608 Mn\n0.580423 0.059838 0.306822 Mn\n0.059838 0.580423 0.306822 Mn\n0.554828 0.063283 0.804378 Mn\n0.566241 0.566241 0.804813 Mn\n0.808943 0.808943 0.565891 Mn\n0.063283 0.554828 0.804378 Mn\n0.437001 0.437001 0.716586 O\n0.723482 0.723482 0.433894 O\n0.408369 0.408369 0.195714 O\n0.213254 0.213254 0.919971 O\n0.918038 0.918038 0.203638 O\n0.472797 0.914259 0.673702 O\n0.914259 0.472797 0.673702 O\n0.909161 0.909161 0.688999 O\n0.687776 0.687776 0.902099 O\n0.691177 0.164188 0.459272 F\n0.921974 0.447449 0.189992 F\n0.212236 0.212236 0.422030 F\n0.188845 0.689655 0.935718 F\n0.164188 0.691177 0.459272 F\n0.689655 0.188845 0.935718 F\n0.447449 0.921974 0.189992 F\n",
"nsites": 27,
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"elements": [
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],
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"density": 3.621597574471826,
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"volume": 316.0573107749794,
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"formula_full": "Li4 Mn7 O9 F7",
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"formula_anonymous": "A4B7C7D9",
"energy": -194.68059982,
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"spacegroup": 8
},
{
"id": "mp-753957",
"created_at": "2022-09-04T14:40:37.190837Z",
"structure_string": "Ce4 Th1 O8\n1.0\n-1.961213 1.981335 13.900415\n1.961213 -1.981335 13.900415\n1.961213 1.981335 -13.900415\nCe Th O\n4 1 8\ndirect\n0.402931 0.902931 0.500000 Ce\n0.796620 0.296620 0.500000 Ce\n0.203380 0.703380 0.500000 Ce\n0.597069 0.097069 0.500000 Ce\n0.000000 0.500000 0.500000 Th\n0.446825 0.446825 0.000000 O\n0.951240 0.951240 0.000000 O\n0.848430 0.848430 0.000000 O\n0.258222 0.258222 0.000000 O\n0.741778 0.741778 0.000000 O\n0.151570 0.151570 0.000000 O\n0.048760 0.048760 0.000000 O\n0.553175 0.553175 0.000000 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 7.074588196321465,
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"volume": 216.05804020127056,
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"formula_full": "Ce4 Th1 O8",
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"formula_anonymous": "AB4C8",
"energy": -120.78915526000002,
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"formation_energy_per_atom": null,
"energy_uncorrected": -115.29315526,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:04.976000Z",
"spacegroup": 71
},
{
"id": "mp-753958",
"created_at": "2022-09-04T14:39:28.157949Z",
"structure_string": "Gd2 As2 O8\n1.0\n-2.871037 3.733646 3.895411\n2.871037 -3.733646 3.895411\n2.871037 3.733646 -3.895411\nGd As O\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Gd\n0.000000 0.500000 0.500000 Gd\n0.327986 0.250000 0.077986 As\n0.672014 0.750000 0.922014 As\n0.789855 0.010388 0.300242 O\n0.364725 0.563353 0.801372 O\n0.261980 0.063353 0.198628 O\n0.789855 0.489612 0.779467 O\n0.210145 0.510388 0.220533 O\n0.635275 0.436647 0.198628 O\n0.738020 0.936647 0.801372 O\n0.210145 0.989612 0.699758 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Gd",
"As",
"O"
],
"chemical_system": "As-Gd-O",
"density": 5.8888945781086575,
"density_atomic": 0.07184491584356509,
"volume": 167.02643268632627,
"volume_molar": 8.382139068981015,
"formula_full": "Gd2 As2 O8",
"formula_reduced": "GdAsO4",
"formula_anonymous": "ABC4",
"energy": -109.59455075999998,
"energy_per_atom": -9.132879229999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.09855076,
"band_gap": 2.6976000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0000059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.710000Z",
"spacegroup": 74
},
{
"id": "mp-753959",
"created_at": "2022-09-04T14:48:04.051620Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-2.870003 2.926723 4.325464\n2.870003 -2.926723 4.325464\n2.870003 2.926723 -4.325464\nLi V Co O\n2 2 2 8\ndirect\n0.383325 0.133325 0.250000 Li\n0.616675 0.866675 0.750000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.199433 0.730639 0.468794 O\n0.761844 0.730639 0.031206 O\n0.748353 0.719685 0.471332 O\n0.748353 0.277022 0.028668 O\n0.251647 0.722978 0.971332 O\n0.251647 0.280315 0.528668 O\n0.238156 0.269361 0.968794 O\n0.800567 0.269361 0.531206 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.13192841900201,
"density_atomic": 0.09633217618566928,
"volume": 145.33046542015825,
"volume_molar": 6.25143228197504,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy": -102.84013424,
"energy_per_atom": -7.3457238742857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -90.66813424,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.6140206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.407000Z",
"spacegroup": 74
}
]
}