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{
"id": "mp-1217503",
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"structure_string": "Tb1 Ti1 Fe11 C1\n1.0\n0.000000 0.000000 4.872448\n-4.274296 4.251943 2.436224\n-4.274296 -4.251943 -2.436224\nTb Ti Fe C\n1 1 11 1\ndirect\n0.006863 0.993137 0.006863 Tb\n0.634153 0.365847 0.634153 Ti\n0.724308 0.775692 0.224308 Fe\n0.277594 0.222406 0.777594 Fe\n0.497817 0.781625 0.777258 Fe\n0.497817 0.222742 0.218375 Fe\n0.500177 0.997545 0.499075 Fe\n0.001352 0.997545 0.499075 Fe\n0.500177 0.500925 0.002455 Fe\n0.001352 0.500925 0.002455 Fe\n0.356998 0.643002 0.356998 Fe\n0.999886 0.358868 0.358641 Fe\n0.999886 0.641359 0.641132 Fe\n0.501619 0.998381 0.001619 C\n",
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{
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"structure_string": "Ni2 Sb4\n1.0\n3.803481 0.000000 0.000000\n0.000000 5.350550 0.000000\n0.000000 0.000000 6.313845\nNi Sb\n2 4\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.715806 0.139590 Sb\n0.500000 0.284194 0.860410 Sb\n0.000000 0.784194 0.639590 Sb\n0.000000 0.215806 0.360410 Sb\n",
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{
"id": "mp-1211404",
"created_at": "2022-09-04T14:41:21.754179Z",
"structure_string": "La10 Pb6 Cl2\n1.0\n4.893943 -8.476558 0.000000\n4.893943 8.476558 0.000000\n0.000000 0.000000 6.926068\nLa Pb Cl\n10 6 2\ndirect\n0.262631 0.000000 0.250000 La\n0.737369 0.000000 0.750000 La\n0.000000 0.262631 0.250000 La\n0.000000 0.737369 0.750000 La\n0.737369 0.737369 0.250000 La\n0.262631 0.262631 0.750000 La\n0.333333 0.666667 0.000000 La\n0.666667 0.333333 0.000000 La\n0.666667 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.614927 0.000000 0.250000 Pb\n0.385073 0.000000 0.750000 Pb\n0.000000 0.614927 0.250000 Pb\n0.000000 0.385073 0.750000 Pb\n0.385073 0.385073 0.250000 Pb\n0.614927 0.614927 0.750000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 18,
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"elements": [
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"density": 7.811344122146284,
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"formula_full": "La10 Pb6 Cl2",
"formula_reduced": "La5Pb3Cl",
"formula_anonymous": "AB3C5",
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{
"id": "mp-1236003",
"created_at": "2022-09-04T14:42:05.082091Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n4.126545 0.000000 0.000000\n0.000000 4.084258 0.000000\n0.000000 0.000000 14.988879\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.443238 Li\n0.500000 0.500000 0.145100 Bi\n0.000000 0.000000 0.296536 Bi\n0.000000 0.000000 0.672643 Bi\n0.500000 0.500000 0.830910 Pb\n0.000000 0.000000 0.011661 W\n0.500000 0.500000 0.504349 Cl\n0.000000 0.000000 0.144297 O\n0.500000 0.000000 0.029341 O\n0.000000 0.500000 0.028092 O\n0.000000 0.000000 0.888247 O\n0.500000 0.000000 0.732340 O\n0.000000 0.500000 0.734315 O\n0.500000 0.000000 0.251471 O\n0.000000 0.500000 0.246406 O\n",
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"elements": [
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],
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"volume": 252.62068449162948,
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"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
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"spacegroup": 25
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{
"id": "mp-1191833",
"created_at": "2022-09-04T14:46:58.180434Z",
"structure_string": "Gd2 Fe12 P7\n1.0\n4.497350 -7.789638 0.000000\n4.497350 7.789638 0.000000\n0.000000 0.000000 3.645150\nGd Fe P\n2 12 7\ndirect\n0.333333 0.666667 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.721973 0.961136 0.000000 Fe\n0.239163 0.278027 0.000000 Fe\n0.038864 0.760837 0.000000 Fe\n0.940332 0.453414 0.000000 Fe\n0.513083 0.059668 0.000000 Fe\n0.546586 0.486917 0.000000 Fe\n0.098490 0.382681 0.500000 Fe\n0.284191 0.901510 0.500000 Fe\n0.617319 0.715809 0.500000 Fe\n0.764468 0.212379 0.500000 Fe\n0.447910 0.235532 0.500000 Fe\n0.787621 0.552090 0.500000 Fe\n0.963290 0.221409 0.000000 P\n0.258119 0.036710 0.000000 P\n0.778591 0.741881 0.000000 P\n0.066869 0.623627 0.500000 P\n0.556757 0.933131 0.500000 P\n0.376373 0.443243 0.500000 P\n0.666667 0.333333 0.000000 P\n",
"nsites": 21,
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"elements": [
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"volume": 255.39910028683482,
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"formula_full": "Gd2 Fe12 P7",
"formula_reduced": "Gd2Fe12P7",
"formula_anonymous": "A2B7C12",
"energy": -171.2272141,
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{
"id": "mp-600428",
"created_at": "2022-09-04T14:44:14.083910Z",
"structure_string": "Mn12 Sn8\n1.0\n5.414552 0.000000 0.000000\n0.000000 7.479317 0.000000\n0.000000 0.000000 8.445462\nMn Sn\n12 8\ndirect\n0.507531 0.268441 0.128436 Mn\n0.750000 0.593072 0.118756 Mn\n0.250000 0.906928 0.618756 Mn\n0.250000 0.406928 0.881244 Mn\n0.992469 0.768441 0.371564 Mn\n0.492469 0.231559 0.628436 Mn\n0.507531 0.768441 0.371564 Mn\n0.007531 0.731559 0.871564 Mn\n0.750000 0.093072 0.381244 Mn\n0.007531 0.231559 0.628436 Mn\n0.992469 0.268441 0.128436 Mn\n0.492469 0.731559 0.871564 Mn\n0.250000 0.100604 0.356637 Sn\n0.250000 0.600604 0.143363 Sn\n0.750000 0.399396 0.856637 Sn\n0.750000 0.942332 0.094055 Sn\n0.750000 0.442332 0.405945 Sn\n0.750000 0.899396 0.643363 Sn\n0.250000 0.557668 0.594055 Sn\n0.250000 0.057668 0.905945 Sn\n",
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"formula_full": "Mn12 Sn8",
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{
"id": "mp-1070238",
"created_at": "2022-09-04T14:46:59.364589Z",
"structure_string": "Th1 Si3 Rh1\n1.0\n-2.144413 2.144413 4.844539\n2.144413 -2.144413 4.844539\n2.144413 2.144413 -4.844539\nTh Si Rh\n1 3 1\ndirect\n0.999592 0.999592 0.000000 Th\n0.409702 0.409702 0.000000 Si\n0.264640 0.764640 0.500000 Si\n0.764640 0.264640 0.500000 Si\n0.655425 0.655425 0.000000 Rh\n",
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"density": 7.811620259190475,
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"volume": 89.11058823322797,
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"formula_full": "Th1 Si3 Rh1",
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"spacegroup": 107
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{
"id": "mp-5819",
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"structure_string": "Pr1 Ni2 Ge2\n1.0\n-2.081575 2.081575 4.949761\n2.081575 -2.081575 4.949761\n2.081575 2.081575 -4.949761\nPr Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.632587 0.632587 0.000000 Ge\n0.367413 0.367413 0.000000 Ge\n",
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{
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{
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"created_at": "2022-09-04T14:44:23.497306Z",
"structure_string": "Yb8 Ir2\n1.0\n-5.728569 -5.728569 0.000000\n-5.728569 0.000000 -5.728569\n0.000000 -5.728569 -5.728569\nYb Ir\n8 2\ndirect\n0.620147 0.620147 0.620147 Yb\n0.139558 0.620147 0.620147 Yb\n0.620147 0.139558 0.620147 Yb\n0.610442 0.129853 0.129853 Yb\n0.129853 0.129853 0.129853 Yb\n0.620147 0.620147 0.139558 Yb\n0.129853 0.610442 0.129853 Yb\n0.129853 0.129853 0.610442 Yb\n0.000000 0.000000 0.000000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"volume": 375.98320111676253,
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"formula_full": "Yb8 Ir2",
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{
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"created_at": "2022-09-04T14:43:07.171170Z",
"structure_string": "Yb2 Te4\n1.0\n4.381886 0.000000 0.000000\n0.000000 4.381886 0.000000\n0.000000 0.000000 9.481903\nYb Te\n2 4\ndirect\n0.000000 0.500000 0.712603 Yb\n0.500000 0.000000 0.287397 Yb\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.500000 0.367854 Te\n0.500000 0.000000 0.632146 Te\n",
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{
"id": "mp-1100982",
"created_at": "2022-09-04T14:42:40.962019Z",
"structure_string": "V4 Bi23 O44\n1.0\n11.801040 0.000000 0.000000\n5.628729 10.458882 0.000000\n5.867641 3.479757 9.841360\nV Bi O\n4 23 44\ndirect\n0.675489 0.838024 0.802159 V\n0.313924 0.199390 0.167482 V\n0.042035 0.848641 0.149473 V\n0.023407 0.141448 0.842203 V\n0.289926 0.528136 0.852061 Bi\n0.306359 0.185347 0.807919 Bi\n0.671314 0.469401 0.547638 Bi\n0.667700 0.170285 0.482289 Bi\n0.969867 0.517278 0.202311 Bi\n0.332302 0.851571 0.822881 Bi\n0.708842 0.154272 0.823133 Bi\n0.993644 0.184548 0.179843 Bi\n0.668942 0.830227 0.477067 Bi\n0.330621 0.514732 0.137212 Bi\n0.002578 0.161377 0.503870 Bi\n0.008427 0.837299 0.498999 Bi\n0.658883 0.503826 0.842126 Bi\n0.340165 0.162407 0.485873 Bi\n0.996238 0.838256 0.838136 Bi\n0.012288 0.489079 0.511879 Bi\n0.331105 0.823828 0.179791 Bi\n0.653992 0.161834 0.173882 Bi\n0.013630 0.491057 0.826024 Bi\n0.335142 0.833252 0.525197 Bi\n0.376049 0.500532 0.479213 Bi\n0.627056 0.849135 0.153516 Bi\n0.686113 0.463050 0.158278 Bi\n0.224793 0.792310 0.758849 O\n0.457382 0.864817 0.610438 O\n0.568707 0.821222 0.368448 O\n0.437476 0.607151 0.916850 O\n0.777803 0.659949 0.158246 O\n0.698187 0.612441 0.610303 O\n0.600145 0.396161 0.388067 O\n0.173352 0.568588 0.050708 O\n0.627243 0.377208 0.770291 O\n0.742872 0.885596 0.623783 O\n0.913791 0.414438 0.443760 O\n0.916598 0.399502 0.147464 O\n0.740621 0.225169 0.604741 O\n0.498027 0.907233 0.851111 O\n0.950541 0.092615 0.394191 O\n0.927620 0.130703 0.753307 O\n0.745054 0.895195 0.858588 O\n0.138010 0.266375 0.251352 O\n0.718059 0.661854 0.868757 O\n0.046344 0.961176 0.980997 O\n0.334455 0.063280 0.134735 O\n0.007981 0.938206 0.245307 O\n0.024089 0.910281 0.625300 O\n0.369080 0.322791 0.016674 O\n0.218913 0.744822 0.134379 O\n0.720481 0.998986 0.065356 O\n0.420810 0.161791 0.254941 O\n0.232763 0.800402 0.390306 O\n0.066805 0.630227 0.857593 O\n0.062170 0.601210 0.605812 O\n0.226669 0.052313 0.493528 O\n0.832834 0.240260 0.959139 O\n0.446760 0.617115 0.240372 O\n0.833115 0.367174 0.955627 O\n0.429104 0.571418 0.577824 O\n0.220127 0.387911 0.410970 O\n0.231185 0.393884 0.815120 O\n0.091305 0.267823 0.828640 O\n0.937023 0.752791 0.233372 O\n0.237747 0.076659 0.732832 O\n0.559091 0.385230 0.120123 O\n0.425287 0.256918 0.598373 O\n0.585728 0.080892 0.408174 O\n0.774512 0.224981 0.241297 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.8117910627124365,
"density_atomic": 0.05845177237519272,
"volume": 1214.6765977302139,
"volume_molar": 10.30275133719612,
"formula_full": "V4 Bi23 O44",
"formula_reduced": "V4Bi23O44",
"formula_anonymous": "A4B23C44",
"energy": -455.44611437,
"energy_per_atom": -6.414734005211267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.18611437,
"band_gap": 0.6760000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.312000Z",
"spacegroup": 1
}
]
}