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{
"id": "mp-1228011",
"created_at": "2022-09-04T14:48:14.071819Z",
"structure_string": "Ba1 La2 Fe2 O5 F4\n1.0\n-2.011228 2.013590 11.197538\n2.011228 -2.013590 11.197538\n2.011228 2.013590 -11.197538\nBa La Fe O F\n1 2 2 5 4\ndirect\n0.508179 0.500000 0.008179 Ba\n0.672047 0.676699 0.995348 La\n0.318650 0.323301 0.995348 La\n0.919790 0.911888 0.007901 Fe\n0.096013 0.088112 0.007901 Fe\n0.907974 0.398744 0.509230 O\n0.411376 0.899291 0.512085 O\n0.110485 0.601256 0.509230 O\n0.612794 0.100709 0.512085 O\n0.010613 0.000000 0.010613 O\n0.268992 0.749957 0.519035 F\n0.769078 0.250043 0.519035 F\n0.209123 0.179118 0.030004 F\n0.850886 0.820882 0.030004 F\n",
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"spacegroup": 44
},
{
"id": "mp-1912",
"created_at": "2022-09-04T14:48:14.072596Z",
"structure_string": "Zn1 Ag1\n1.0\n3.191211 0.000000 0.000000\n0.000000 3.191211 0.000000\n0.000000 0.000000 3.191211\nZn Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 2,
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],
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"density": 8.853682791786275,
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"volume_molar": 9.785600185544908,
"formula_full": "Zn1 Ag1",
"formula_reduced": "ZnAg",
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"energy": -4.19151912,
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"updated_at": "2021-11-28T01:38:41.726000Z",
"spacegroup": 221
},
{
"id": "mp-1114018",
"created_at": "2022-09-04T14:48:14.124429Z",
"structure_string": "Rb2 Na1 La1 Cl6\n1.0\n0.000000 5.534199 5.534199\n5.534199 0.000000 5.534199\n5.534199 5.534199 0.000000\nRb Na La Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.749871 0.250129 0.250129 Cl\n0.250129 0.250129 0.749871 Cl\n0.250129 0.749871 0.749871 Cl\n0.250129 0.749871 0.250129 Cl\n0.749871 0.250129 0.749871 Cl\n0.749871 0.749871 0.250129 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"La",
"Cl"
],
"chemical_system": "Cl-La-Na-Rb",
"density": 2.6723197615922345,
"density_atomic": 0.029498891037580993,
"volume": 338.9957943591914,
"volume_molar": 20.414803906790645,
"formula_full": "Rb2 Na1 La1 Cl6",
"formula_reduced": "Rb2NaLaCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.99892327,
"energy_per_atom": -4.399892327,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 4.6431,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.725000Z",
"spacegroup": 225
},
{
"id": "mp-1099087",
"created_at": "2022-09-04T14:48:14.143636Z",
"structure_string": "Mg14 Co1 Sn1\n1.0\n3.102911 -5.374399 0.000000\n3.102911 5.374399 0.000000\n0.000000 0.000000 10.244176\nMg Co Sn\n14 1 1\ndirect\n0.996456 0.498228 0.000000 Mg\n0.000260 0.500130 0.500000 Mg\n0.501772 0.003544 0.000000 Mg\n0.499870 0.999740 0.500000 Mg\n0.501772 0.498228 0.000000 Mg\n0.499870 0.500130 0.500000 Mg\n0.161626 0.838374 0.237670 Mg\n0.161626 0.838374 0.762330 Mg\n0.161626 0.323252 0.237670 Mg\n0.161626 0.323252 0.762330 Mg\n0.676748 0.838374 0.237670 Mg\n0.676748 0.838374 0.762330 Mg\n0.666667 0.333333 0.249787 Mg\n0.666667 0.333333 0.750213 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Sn"
],
"chemical_system": "Co-Mg-Sn",
"density": 2.5170962441935223,
"density_atomic": 0.046828875697562757,
"volume": 341.6695310674036,
"volume_molar": 12.859887559319361,
"formula_full": "Mg14 Co1 Sn1",
"formula_reduced": "Mg14CoSn",
"formula_anonymous": "ABC14",
"energy": -32.89997819,
"energy_per_atom": -2.056248636875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.139000Z",
"spacegroup": 187
},
{
"id": "mp-1147737",
"created_at": "2022-09-04T14:48:14.144151Z",
"structure_string": "Li4 Zn1 P2 S8\n1.0\n5.784305 0.000000 0.000000\n2.877986 5.536203 0.000000\n2.816396 0.559528 9.784763\nLi Zn P S\n4 1 2 8\ndirect\n0.230322 0.267123 0.240028 Li\n0.501537 0.487670 0.509877 Li\n0.993861 0.016376 0.992458 Li\n0.868141 0.884691 0.356380 Li\n0.767219 0.734515 0.759036 Zn\n0.143359 0.116954 0.623150 P\n0.609757 0.629117 0.129560 P\n0.238057 0.919277 0.167666 S\n0.767332 0.396402 0.681229 S\n0.316954 0.036630 0.786625 S\n0.776345 0.562001 0.296974 S\n0.380378 0.196521 0.452005 S\n0.883499 0.695465 0.966248 S\n0.071504 0.839220 0.578362 S\n0.576738 0.343039 0.085400 S\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.18149246782509,
"density_atomic": 0.047871579497342276,
"volume": 313.33831382841186,
"volume_molar": 12.579782875838339,
"formula_full": "Li4 Zn1 P2 S8",
"formula_reduced": "Li4Zn(PS4)2",
"formula_anonymous": "AB2C4D8",
"energy": -68.73370388000001,
"energy_per_atom": -4.582246925333334,
"energy_above_hull": null,
"is_stable": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:39.038000Z",
"spacegroup": 1
},
{
"id": "mp-1209558",
"created_at": "2022-09-04T14:48:14.149596Z",
"structure_string": "Rb2 Eu2 W4 O16\n1.0\n5.436030 5.478668 0.000000\n-5.436030 5.478668 0.000000\n0.000000 4.836758 5.809714\nRb Eu W O\n2 2 4 16\ndirect\n0.199896 0.800104 0.750000 Rb\n0.800104 0.199896 0.250000 Rb\n0.774181 0.225819 0.750000 Eu\n0.225819 0.774181 0.250000 Eu\n0.698297 0.688070 0.778777 W\n0.301703 0.311930 0.221223 W\n0.311930 0.301703 0.721223 W\n0.688070 0.698297 0.278777 W\n0.621460 0.752548 0.559081 O\n0.378540 0.247452 0.440919 O\n0.247452 0.378540 0.940919 O\n0.752548 0.621460 0.059081 O\n0.380640 0.068684 0.866786 O\n0.619360 0.931316 0.133214 O\n0.931316 0.619360 0.633214 O\n0.068684 0.380640 0.366786 O\n0.584769 0.371257 0.972044 O\n0.415231 0.628743 0.027956 O\n0.628743 0.415231 0.527956 O\n0.371257 0.584769 0.472044 O\n0.787994 0.948505 0.690299 O\n0.212006 0.051495 0.309701 O\n0.051495 0.212006 0.809701 O\n0.948505 0.787994 0.190299 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-O-Rb-W",
"density": 7.035660615690166,
"density_atomic": 0.06935370457286567,
"volume": 346.05217050496094,
"volume_molar": 8.68322867118498,
"formula_full": "Rb2 Eu2 W4 O16",
"formula_reduced": "RbEu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -212.96406098,
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"total_magnetization": 11.9999901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.729000Z",
"spacegroup": 15
},
{
"id": "mp-1013713",
"created_at": "2022-09-04T14:48:14.165872Z",
"structure_string": "Ba3 Bi1 P1\n1.0\n6.562986 0.000000 0.000000\n0.000000 6.562986 0.000000\n0.000000 0.000000 6.562986\nBa Bi P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 P\n",
"nsites": 5,
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"elements": [
"Ba",
"Bi",
"P"
],
"chemical_system": "Ba-Bi-P",
"density": 3.829561683943,
"density_atomic": 0.017687464077736897,
"volume": 282.6860864861611,
"volume_molar": 34.047508074263924,
"formula_full": "Ba3 Bi1 P1",
"formula_reduced": "Ba3BiP",
"formula_anonymous": "ABC3",
"energy": -15.81675793,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:30.183000Z",
"spacegroup": 221
},
{
"id": "mp-1199812",
"created_at": "2022-09-04T14:48:14.173364Z",
"structure_string": "Sm8 Ni88 C12\n1.0\n-5.674223 -7.498652 0.000000\n-5.674223 7.498652 -0.000000\n0.000000 0.000000 -14.611126\nSm Ni C\n8 88 12\ndirect\n0.814506 0.685494 0.250000 Sm\n0.685494 0.814506 0.750000 Sm\n0.185494 0.314506 0.750000 Sm\n0.314506 0.185494 0.250000 Sm\n0.707075 0.292925 0.528102 Sm\n0.292925 0.707075 0.471898 Sm\n0.792925 0.207075 0.028102 Sm\n0.207075 0.792925 0.971898 Sm\n0.928736 0.430114 0.181864 Ni\n0.430114 0.928736 0.818136 Ni\n0.930114 0.428736 0.681864 Ni\n0.428736 0.930114 0.318136 Ni\n0.071264 0.569886 0.818136 Ni\n0.569886 0.071264 0.181864 Ni\n0.069886 0.571264 0.318136 Ni\n0.571264 0.069886 0.681864 Ni\n0.560613 0.439387 0.342194 Ni\n0.439387 0.560613 0.657806 Ni\n0.939387 0.060613 0.842194 Ni\n0.060613 0.939387 0.157806 Ni\n0.008414 0.768822 0.422108 Ni\n0.768822 0.008414 0.577892 Ni\n0.268822 0.508414 0.922108 Ni\n0.508414 0.268822 0.077892 Ni\n0.991586 0.231178 0.577892 Ni\n0.231178 0.991586 0.422108 Ni\n0.731178 0.491586 0.077892 Ni\n0.491586 0.731178 0.922108 Ni\n0.752248 0.598002 0.450120 Ni\n0.598002 0.752248 0.549880 Ni\n0.098002 0.252248 0.950120 Ni\n0.252248 0.098002 0.049880 Ni\n0.247752 0.401998 0.549880 Ni\n0.401998 0.247752 0.450120 Ni\n0.901998 0.747752 0.049880 Ni\n0.747752 0.901998 0.950120 Ni\n0.140101 0.211729 0.427405 Ni\n0.211729 0.140101 0.572595 Ni\n0.711729 0.640101 0.927405 Ni\n0.640101 0.711729 0.072595 Ni\n0.859899 0.788271 0.572595 Ni\n0.788271 0.859899 0.427405 Ni\n0.288271 0.359899 0.072595 Ni\n0.359899 0.288271 0.927405 Ni\n0.821650 0.395454 0.343552 Ni\n0.395454 0.821650 0.656448 Ni\n0.895454 0.321650 0.843552 Ni\n0.321650 0.895454 0.156448 Ni\n0.178350 0.604546 0.656448 Ni\n0.604546 0.178350 0.343552 Ni\n0.104546 0.678350 0.156448 Ni\n0.678350 0.104546 0.843552 Ni\n0.948442 0.796804 0.869261 Ni\n0.796804 0.948442 0.130739 Ni\n0.296804 0.448442 0.369261 Ni\n0.448442 0.296804 0.630739 Ni\n0.051558 0.203196 0.130739 Ni\n0.203196 0.051558 0.869261 Ni\n0.703196 0.551558 0.630739 Ni\n0.551558 0.703196 0.369261 Ni\n0.046246 0.293705 0.299035 Ni\n0.293705 0.046246 0.700965 Ni\n0.793705 0.546246 0.799035 Ni\n0.546246 0.793705 0.200965 Ni\n0.953754 0.706295 0.700965 Ni\n0.706295 0.953754 0.299035 Ni\n0.206295 0.453754 0.200965 Ni\n0.453754 0.206295 0.799035 Ni\n0.819929 0.180071 0.233385 Ni\n0.180071 0.819929 0.766615 Ni\n0.680071 0.319929 0.733385 Ni\n0.319929 0.680071 0.266615 Ni\n0.856475 0.143525 0.412918 Ni\n0.143525 0.856475 0.587082 Ni\n0.643525 0.356475 0.912918 Ni\n0.356475 0.643525 0.087082 Ni\n0.997883 0.002117 0.325240 Ni\n0.002117 0.997883 0.674760 Ni\n0.502117 0.497883 0.825240 Ni\n0.497883 0.502117 0.174760 Ni\n0.658601 0.341399 0.211779 Ni\n0.341399 0.658601 0.788221 Ni\n0.841399 0.158601 0.711779 Ni\n0.158601 0.841399 0.288221 Ni\n0.000000 -0.000000 0.500000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.090369 0.467699 0.048455 Ni\n0.467699 0.090369 0.951545 Ni\n0.967699 0.590369 0.548455 Ni\n0.590369 0.967699 0.451545 Ni\n0.909631 0.532301 0.951545 Ni\n0.532301 0.909631 0.048455 Ni\n0.032301 0.409631 0.451545 Ni\n0.409631 0.032301 0.548455 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 -0.000000 -0.000000 Ni\n0.945253 0.054747 0.210821 C\n0.054747 0.945253 0.789179 C\n0.554747 0.445253 0.710821 C\n0.445253 0.554747 0.289179 C\n0.932210 0.557424 0.416494 C\n0.557424 0.932210 0.583506 C\n0.057424 0.432210 0.916494 C\n0.432210 0.057424 0.083506 C\n0.067790 0.442576 0.583506 C\n0.442576 0.067790 0.416494 C\n0.942576 0.567790 0.083506 C\n0.567790 0.942576 0.916494 C\n",
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],
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"density": 8.696851398774012,
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"volume": 1243.3782913781652,
"volume_molar": 6.933147304266301,
"formula_full": "Sm8 Ni88 C12",
"formula_reduced": "Sm2Ni22C3",
"formula_anonymous": "A2B3C22",
"energy": -670.09241423,
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{
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{
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{
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{
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}