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{
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{
"id": "mp-1026874",
"created_at": "2022-09-04T14:41:28.512372Z",
"structure_string": "Mg14 Cu1 B1\n1.0\n6.147900 0.000000 0.000000\n-3.073950 5.324237 0.000000\n0.000000 0.000000 10.025196\nMg Cu B\n14 1 1\ndirect\n0.165761 0.832880 0.125000 Mg\n0.164838 0.832418 0.625000 Mg\n0.667120 0.334239 0.125000 Mg\n0.667582 0.335162 0.625000 Mg\n0.667120 0.832880 0.125000 Mg\n0.667582 0.832418 0.625000 Mg\n0.326776 0.173224 0.376821 Mg\n0.326776 0.173224 0.873179 Mg\n0.326776 0.653552 0.376821 Mg\n0.326776 0.653552 0.873179 Mg\n0.846448 0.173224 0.376821 Mg\n0.846448 0.173224 0.873179 Mg\n0.833333 0.666667 0.373978 Mg\n0.833333 0.666667 0.876022 Mg\n0.166667 0.333333 0.125000 Cu\n0.166667 0.333333 0.625000 B\n",
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{
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"structure_string": "Al2 Ru1 Pt1\n1.0\n0.000000 3.028636 3.028636\n3.028636 0.000000 3.028636\n3.028636 3.028636 0.000000\nAl Ru Pt\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pt\n",
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},
{
"id": "mp-1106356",
"created_at": "2022-09-04T14:42:58.426748Z",
"structure_string": "Al4 H12\n1.0\n0.000000 4.524436 4.524436\n4.524436 0.000000 4.524436\n4.524436 4.524436 0.000000\nAl H\n4 12\ndirect\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.803730 0.803730 0.196270 H\n0.196270 0.196270 0.803730 H\n0.803730 0.196270 0.803730 H\n0.196270 0.803730 0.196270 H\n0.196270 0.803730 0.803730 H\n0.803730 0.196270 0.196270 H\n0.446270 0.446270 0.053730 H\n0.053730 0.053730 0.446270 H\n0.446270 0.053730 0.446270 H\n0.053730 0.446270 0.053730 H\n0.053730 0.446270 0.446270 H\n0.446270 0.053730 0.053730 H\n",
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"formula_full": "Al4 H12",
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},
{
"id": "mp-1027607",
"created_at": "2022-09-04T14:40:03.641684Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.654660 -2.865954 0.000000\n1.654660 2.865954 0.000000\n0.000000 0.000000 39.043634\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.333333 0.666667 0.707981 Te\n0.333333 0.666667 0.610041 Te\n0.333333 0.666667 0.093857 Mo\n0.666667 0.333333 0.281730 Mo\n0.666667 0.333333 0.659042 Mo\n0.333333 0.666667 0.468345 W\n0.666667 0.333333 0.425072 Se\n0.666667 0.333333 0.511606 Se\n0.333333 0.666667 0.320818 S\n0.666667 0.333333 0.054719 S\n0.666667 0.333333 0.132992 S\n0.333333 0.666667 0.242545 S\n",
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"formula_full": "Te2 Mo3 W1 Se2 S4",
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"spacegroup": 156
},
{
"id": "mp-1026578",
"created_at": "2022-09-04T14:40:55.656355Z",
"structure_string": "Ba1 Mg14 Ga1\n1.0\n6.647034 0.082076 0.000000\n-3.252437 5.633385 0.000000\n0.000000 0.000000 10.468030\nBa Mg Ga\n1 14 1\ndirect\n0.148145 0.324072 0.125000 Ba\n0.168081 0.334040 0.625000 Mg\n0.159163 0.829581 0.625000 Mg\n0.643240 0.312704 0.125000 Mg\n0.667599 0.340649 0.625000 Mg\n0.643240 0.830536 0.125000 Mg\n0.667599 0.826949 0.625000 Mg\n0.338610 0.160543 0.388025 Mg\n0.338610 0.160543 0.861975 Mg\n0.338610 0.678068 0.388025 Mg\n0.338610 0.678068 0.861975 Mg\n0.820723 0.160362 0.393119 Mg\n0.820723 0.160362 0.856881 Mg\n0.844584 0.672293 0.358609 Mg\n0.844584 0.672293 0.891391 Mg\n0.217878 0.858938 0.125000 Ga\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Ba-Ga-Mg",
"density": 2.302199888330237,
"density_atomic": 0.040529625929904646,
"volume": 394.7729502283527,
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"formula_full": "Ba1 Mg14 Ga1",
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"energy": -26.80230898,
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"updated_at": "2021-11-28T01:35:01.094000Z",
"spacegroup": 38
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{
"id": "mp-795689",
"created_at": "2022-09-04T14:40:17.978810Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.133550 0.000000 0.000000\n-0.635635 5.937338 0.000000\n-2.248958 -2.968669 5.876858\nPb W O\n2 2 8\ndirect\n0.387508 0.137086 0.729293 Pb\n0.616801 0.866379 0.270707 Pb\n0.846982 0.596097 0.810453 W\n0.158642 0.408073 0.187676 W\n0.728751 0.551097 0.603739 O\n0.996867 0.675515 0.068626 O\n0.006404 0.327023 0.928730 O\n0.171823 0.848584 0.603942 O\n0.566198 0.744734 0.929645 O\n0.275765 0.452526 0.396058 O\n0.833614 0.155678 0.394292 O\n0.436469 0.257216 0.069177 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.06699254543173577,
"volume": 179.1244073898907,
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"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
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"energy": -32.41786388,
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{
"id": "mp-7826",
"created_at": "2022-09-04T14:48:19.409771Z",
"structure_string": "Hg3 O3\n1.0\n1.878648 -3.253913 0.000000\n1.878648 3.253913 0.000000\n0.000000 0.000000 8.951613\nHg O\n3 3\ndirect\n0.227662 0.227662 0.000000 Hg\n0.000000 0.772338 0.666667 Hg\n0.772338 0.000000 0.333333 Hg\n0.560642 0.560642 0.500000 O\n0.000000 0.439358 0.166667 O\n0.439358 0.000000 0.833333 O\n",
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"density": 9.858819261505401,
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"volume": 109.44165337803429,
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"formula_full": "Hg3 O3",
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"formula_anonymous": "AB",
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{
"id": "mp-624",
"created_at": "2022-09-04T14:48:18.831080Z",
"structure_string": "B12 As2\n1.0\n4.354687 -3.080704 0.000000\n4.354687 3.080704 0.000000\n2.175257 0.000000 4.870554\nB As\n12 2\ndirect\n0.015386 0.015386 0.324736 B\n0.324736 0.015386 0.015386 B\n0.271746 0.822260 0.822260 B\n0.822260 0.822260 0.271746 B\n0.822260 0.271746 0.822260 B\n0.177740 0.728254 0.177740 B\n0.728254 0.177740 0.177740 B\n0.177740 0.177740 0.728254 B\n0.675264 0.984614 0.984614 B\n0.984614 0.984614 0.675264 B\n0.984614 0.675264 0.984614 B\n0.015386 0.324736 0.015386 B\n0.601030 0.601030 0.601030 As\n0.398970 0.398970 0.398970 As\n",
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{
"id": "mp-1218494",
"created_at": "2022-09-04T14:44:10.781307Z",
"structure_string": "Sr3 Ca1 Hf4 O12\n1.0\n8.200833 0.000000 0.000000\n0.000000 5.749930 0.000000\n0.000000 0.004497 5.813837\nSr Ca Hf O\n3 1 4 12\ndirect\n0.500000 0.003751 0.029616 Sr\n0.000000 0.506946 0.473078 Sr\n0.000000 0.992877 0.966520 Sr\n0.500000 0.501956 0.538826 Ca\n0.252512 0.999901 0.499148 Hf\n0.748026 0.500245 0.001137 Hf\n0.747488 0.999901 0.499148 Hf\n0.251974 0.500245 0.001137 Hf\n0.500000 0.565016 0.963584 O\n0.500000 0.913683 0.484799 O\n0.000000 0.432868 0.022236 O\n0.000000 0.063845 0.509009 O\n0.282327 0.209117 0.790560 O\n0.703139 0.297253 0.297250 O\n0.782004 0.792638 0.207437 O\n0.216206 0.710374 0.710634 O\n0.217996 0.792638 0.207437 O\n0.783794 0.710374 0.710634 O\n0.717673 0.209117 0.790560 O\n0.296861 0.297253 0.297250 O\n",
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"volume": 274.1469238943279,
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{
"id": "mp-1221152",
"created_at": "2022-09-04T14:41:00.484001Z",
"structure_string": "Na8 Ti2 P4 O18\n1.0\n3.540973 -7.907672 0.000000\n3.540973 7.907672 0.000000\n0.000000 0.000000 7.614646\nNa Ti P O\n8 2 4 18\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.886494 0.113506 0.235852 Na\n0.113506 0.886494 0.764148 Na\n0.386494 0.613506 0.764148 Na\n0.613506 0.386494 0.235852 Na\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.380278 0.619722 0.240884 P\n0.619722 0.380278 0.759116 P\n0.880278 0.119722 0.759116 P\n0.119722 0.880278 0.240884 P\n0.355353 0.644647 0.047048 O\n0.644647 0.355353 0.952952 O\n0.855353 0.144647 0.952952 O\n0.144647 0.855353 0.047048 O\n0.842782 0.523746 0.673458 O\n0.523746 0.842782 0.326542 O\n0.976254 0.657218 0.326542 O\n0.657218 0.976254 0.673458 O\n0.157218 0.476254 0.326542 O\n0.476254 0.157218 0.673458 O\n0.023746 0.342782 0.673458 O\n0.342782 0.023746 0.326542 O\n0.474140 0.525860 0.290247 O\n0.525860 0.474140 0.709753 O\n0.974140 0.025860 0.709753 O\n0.025860 0.974140 0.290247 O\n0.250000 0.750000 0.592503 O\n0.750000 0.250000 0.407497 O\n",
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"formula_full": "Na8 Ti2 P4 O18",
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{
"id": "mp-1028186",
"created_at": "2022-09-04T14:41:17.810704Z",
"structure_string": "Na1 Ca1 Mg14\n1.0\n6.572024 0.012321 0.000000\n-3.275342 5.673058 0.000000\n0.000000 0.000000 10.533550\nNa Ca Mg\n1 1 14\ndirect\n0.169027 0.834513 0.125000 Na\n0.168128 0.334063 0.125000 Ca\n0.166716 0.333357 0.625000 Mg\n0.167601 0.833800 0.625000 Mg\n0.663278 0.327848 0.125000 Mg\n0.666219 0.332744 0.625000 Mg\n0.663278 0.835429 0.125000 Mg\n0.666219 0.833474 0.625000 Mg\n0.338694 0.168855 0.386656 Mg\n0.338694 0.168855 0.863344 Mg\n0.338694 0.669840 0.386656 Mg\n0.338694 0.669840 0.863344 Mg\n0.828444 0.164223 0.380863 Mg\n0.828444 0.164223 0.869137 Mg\n0.828935 0.664468 0.375618 Mg\n0.828935 0.664468 0.874382 Mg\n",
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{
"id": "mp-1521966",
"created_at": "2022-09-04T14:41:25.864804Z",
"structure_string": "Na1 La1 Se2 O6\n1.0\n0.000000 -4.000580 -4.000580\n4.000580 0.000000 -4.000580\n4.000580 -4.000580 -0.000000\nNa La Se O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 0.000000 -0.000000 La\n0.250000 0.250000 0.250000 Se\n0.750000 0.750000 0.750000 Se\n-0.000000 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"La",
"Se",
"O"
],
"chemical_system": "La-Na-O-Se",
"density": 5.3919625262758695,
"density_atomic": 0.07809102547808752,
"volume": 128.05568807399024,
"volume_molar": 7.711693787002224,
"formula_full": "Na1 La1 Se2 O6",
"formula_reduced": "NaLa(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -60.56549869999999,
"energy_per_atom": -6.05654987,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.4434987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.746000Z",
"spacegroup": 225
}
]
}