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{
"id": "mp-752618",
"created_at": "2022-09-04T14:44:08.463437Z",
"structure_string": "Li2 Ti4 V2 O12\n1.0\n-0.000306 1.567504 -2.561646\n-5.875215 1.332980 2.575674\n6.944733 8.373137 5.125635\nLi Ti V O\n2 4 2 12\ndirect\n0.333372 0.666837 0.083352 Li\n0.333377 0.666849 0.583382 Li\n0.015374 0.030847 0.483894 Ti\n0.015350 0.030798 0.983895 Ti\n0.651226 0.302516 0.182754 Ti\n0.651237 0.302536 0.682759 Ti\n0.333318 0.666798 0.833415 V\n0.333221 0.666811 0.333497 V\n0.814497 0.628944 0.215429 O\n0.814537 0.628972 0.715404 O\n0.852359 0.704371 0.451249 O\n0.852371 0.704328 0.951228 O\n0.161268 0.322575 0.064005 O\n0.161292 0.322625 0.564027 O\n0.505305 0.010502 0.102562 O\n0.505321 0.010538 0.602582 O\n0.164812 0.329447 0.282944 O\n0.164854 0.329518 0.782949 O\n0.501808 0.003808 0.383686 O\n0.501771 0.003717 0.883656 O\n",
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{
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"structure_string": "Li2 Co4 O2 F6\n1.0\n0.000310 4.303504 4.302373\n4.292166 0.047173 4.254846\n0.072459 4.287265 -4.285638\nLi Co O F\n2 4 2 6\ndirect\n0.625458 0.750001 0.624994 Li\n0.625506 0.750020 0.125013 Li\n0.262219 0.476516 0.194130 Co\n0.625332 0.251179 0.626432 Co\n0.988753 0.023450 0.055847 Co\n0.126490 0.248853 0.623617 Co\n0.383585 0.232068 0.818732 O\n0.865872 0.267811 0.431259 O\n0.387917 0.221435 0.349400 F\n0.859671 0.278687 0.900702 F\n0.385699 0.752222 0.368539 F\n0.862053 0.751575 0.368469 F\n0.388017 0.747484 0.881372 F\n0.863427 0.748699 0.881494 F\n",
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"formula_full": "Li2 Co4 O2 F6",
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"spacegroup": 12
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{
"id": "mp-1223956",
"created_at": "2022-09-04T14:43:09.102750Z",
"structure_string": "Ho2 Te1 S2\n1.0\n-2.086927 2.676394 6.687591\n2.086927 -2.676394 6.687591\n2.086927 2.676394 -6.687591\nHo Te S\n2 1 2\ndirect\n0.832367 0.332367 0.500000 Ho\n0.167633 0.667633 0.500000 Ho\n0.000000 0.000000 0.000000 Te\n0.701540 0.701540 0.000000 S\n0.298460 0.298460 0.000000 S\n",
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"elements": [
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"density": 5.796847633644764,
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"formula_full": "Ho2 Te1 S2",
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"spacegroup": 71
},
{
"id": "mp-19011",
"created_at": "2022-09-04T14:47:23.038939Z",
"structure_string": "Ba4 Ni2 Te2 O12\n1.0\n-3.069365 5.016014 0.000002\n-5.633380 0.000003 1.687246\n2.561659 5.014571 8.552811\nBa Ni Te O\n4 2 2 12\ndirect\n0.568848 0.715576 0.146728 Ba\n0.431153 0.284423 0.853271 Ba\n0.252092 0.873954 0.621862 Ba\n0.747907 0.126047 0.378138 Ba\n0.187123 0.406437 0.219314 Ni\n0.812876 0.593563 0.780692 Ni\n0.999998 0.500001 0.500003 Te\n0.000003 0.999999 0.999997 Te\n0.077467 0.727397 0.117668 O\n0.609728 0.195136 0.117668 O\n0.077467 0.195135 0.117668 O\n0.922538 0.804871 0.882333 O\n0.922538 0.272592 0.882333 O\n0.390261 0.804870 0.882333 O\n0.765560 0.845890 0.622991 O\n0.222900 0.388550 0.622991 O\n0.777109 0.611445 0.377006 O\n0.234435 0.154120 0.377007 O\n0.234435 0.611444 0.377007 O\n0.765561 0.388550 0.622991 O\n",
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"density_atomic": 0.06912596107691184,
"volume": 289.3268995963374,
"volume_molar": 8.711836575117655,
"formula_full": "Ba4 Ni2 Te2 O12",
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"energy": -130.44201048,
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{
"id": "mp-996943",
"created_at": "2022-09-04T14:48:30.210575Z",
"structure_string": "Cs2 Na1 In1 Br6\n1.0\n0.000000 5.678365 5.678365\n5.678365 0.000000 5.678365\n5.678365 5.678365 0.000000\nCs Na In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.760701 0.239299 0.239299 Br\n0.239299 0.239299 0.760701 Br\n0.239299 0.760701 0.760701 Br\n0.239299 0.760701 0.239299 Br\n0.760701 0.239299 0.760701 Br\n0.760701 0.760701 0.239299 Br\n",
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"density": 4.004339376709322,
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"volume": 366.1844609507666,
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"formula_full": "Cs2 Na1 In1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -32.90426344,
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{
"id": "mp-1212841",
"created_at": "2022-09-04T14:48:10.575900Z",
"structure_string": "Dy6 Sb2 O14\n1.0\n3.755591 -5.286149 0.000000\n3.755591 5.286149 0.000000\n0.000000 0.000000 7.510771\nDy Sb O\n6 2 14\ndirect\n0.999958 0.467958 0.748300 Dy\n0.000042 0.532042 0.248300 Dy\n0.532042 0.000042 0.751700 Dy\n0.467958 0.999958 0.251700 Dy\n0.513899 0.513899 0.500000 Dy\n0.486101 0.486101 0.000000 Dy\n0.999278 0.999278 0.500000 Sb\n0.000722 0.000722 0.000000 Sb\n0.638140 0.361860 0.750000 O\n0.361860 0.638140 0.250000 O\n0.929267 0.070733 0.750000 O\n0.070733 0.929267 0.250000 O\n0.920855 0.674516 0.528385 O\n0.079145 0.325484 0.028385 O\n0.325484 0.079145 0.971615 O\n0.674516 0.920855 0.471615 O\n0.370762 0.629238 0.750000 O\n0.629238 0.370762 0.250000 O\n0.937943 0.683244 0.967119 O\n0.062057 0.316756 0.467119 O\n0.316756 0.062057 0.532881 O\n0.683244 0.937943 0.032881 O\n",
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"density": 8.032231284385208,
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"volume": 298.21686913825135,
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"formula_full": "Dy6 Sb2 O14",
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{
"id": "mp-1028590",
"created_at": "2022-09-04T14:48:09.913057Z",
"structure_string": "Te4 W4 Se2 S2\n1.0\n3.397153 0.000001 0.000000\n-1.698575 2.942047 -0.000004\n0.000005 -0.000052 38.822480\nTe W Se S\n4 4 2 2\ndirect\n0.333360 0.666720 0.706031 Te\n0.666643 0.333284 0.045441 Te\n0.666645 0.333290 0.142423 Te\n0.333367 0.666734 0.609050 Te\n0.333309 0.666617 0.093902 W\n0.333306 0.666611 0.469648 W\n0.666688 0.333376 0.281788 W\n0.666691 0.333383 0.657575 W\n0.666636 0.333270 0.427040 Se\n0.666645 0.333290 0.512247 Se\n0.333355 0.666710 0.320619 S\n0.333356 0.666714 0.242985 S\n",
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{
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{
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"structure_string": "Sm2 Pa2 O8\n1.0\n-2.734031 2.734031 5.425666\n2.734031 -2.734031 5.425666\n2.734031 2.734031 -5.425666\nSm Pa O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Pa\n0.250000 0.750000 0.500000 Pa\n0.608792 0.125000 0.983792 O\n0.875000 0.391208 0.016208 O\n0.375000 0.391208 0.516208 O\n0.141208 0.625000 0.016208 O\n0.375000 0.858792 0.983792 O\n0.875000 0.858792 0.483792 O\n0.141208 0.125000 0.516208 O\n0.608792 0.625000 0.483792 O\n",
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{
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{
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{
"id": "mp-1335638",
"created_at": "2022-09-04T14:40:19.654037Z",
"structure_string": "Sr2 Ca2 Sn2 P4 O16\n1.0\n5.718340 0.000000 0.000000\n-0.809092 6.878543 0.000000\n-1.895279 -3.551554 9.557221\nSr Ca Sn P O\n2 2 2 4 16\ndirect\n0.263837 0.743431 0.045252 Sr\n0.736163 0.256569 0.954748 Sr\n0.034861 0.755410 0.666369 Ca\n0.965139 0.244590 0.333631 Ca\n0.634164 0.244981 0.591272 Sn\n0.365836 0.755019 0.408728 Sn\n0.356763 0.194881 0.203411 P\n0.643237 0.805119 0.796589 P\n0.816731 0.752132 0.274179 P\n0.183269 0.247868 0.725821 P\n0.861877 0.663912 0.882547 O\n0.596975 0.288778 0.163827 O\n0.693154 0.024561 0.810900 O\n0.977656 0.400473 0.702148 O\n0.403025 0.711222 0.836173 O\n0.088493 0.132099 0.614557 O\n0.911507 0.867901 0.385443 O\n0.239128 0.103655 0.877237 O\n0.306846 0.975439 0.189100 O\n0.760872 0.896345 0.122763 O\n0.138123 0.336088 0.117453 O\n0.365657 0.155459 0.360936 O\n0.634343 0.844541 0.639064 O\n0.585003 0.619278 0.305798 O\n0.022344 0.599527 0.297852 O\n0.414997 0.380722 0.694202 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sn-Sr",
"density": 3.8549321170008177,
"density_atomic": 0.06916323344498493,
"volume": 375.92227408918626,
"volume_molar": 8.707141728401464,
"formula_full": "Sr2 Ca2 Sn2 P4 O16",
"formula_reduced": "SrCaSn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -141.94554897,
"energy_per_atom": -5.459444191153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.95354897,
"band_gap": 0.0691999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.686000Z",
"spacegroup": 2
}
]
}