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{
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{
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"formula_full": "Ba8 Ca4 W4 O24",
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"spacegroup": 201
},
{
"id": "mp-578604",
"created_at": "2022-09-04T14:40:28.338748Z",
"structure_string": "Na4 Cr4 O8\n1.0\n0.000044 -5.261559 0.004311\n1.513135 -0.881333 5.389233\n-6.054027 0.000051 0.000430\nNa Cr O\n4 4 8\ndirect\n0.500000 0.000001 0.750000 Na\n0.499999 0.000001 0.250000 Na\n0.000002 0.000003 0.500001 Na\n0.999997 0.999998 0.999999 Na\n0.750007 0.500005 0.876799 Cr\n0.249995 0.499989 0.623201 Cr\n0.750021 0.500010 0.376794 Cr\n0.249981 0.499990 0.123204 Cr\n0.116110 0.300887 0.824067 O\n0.116106 0.300889 0.324067 O\n0.616108 0.300893 0.576423 O\n0.616109 0.300892 0.076423 O\n0.383892 0.699108 0.923577 O\n0.383889 0.699110 0.423578 O\n0.883890 0.699114 0.675933 O\n0.883893 0.699113 0.175934 O\n",
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"elements": [
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{
"id": "mp-1212886",
"created_at": "2022-09-04T14:40:21.609684Z",
"structure_string": "K8 Nb4 Ag4 S8\n1.0\n9.666084 0.000000 0.000000\n4.833042 3.815724 0.000000\n4.833042 0.000000 21.620868\nK Nb Ag S\n8 4 4 8\ndirect\n0.884319 0.031802 0.607681 K\n0.508001 0.968198 0.607681 K\n0.083880 0.031802 0.392319 K\n0.865681 0.468198 0.892319 K\n0.523801 0.968198 0.392319 K\n0.241999 0.531802 0.892319 K\n0.666120 0.468198 0.107681 K\n0.226199 0.531802 0.107681 K\n0.875000 0.250000 0.250000 Nb\n0.875000 0.750000 0.250000 Nb\n0.875000 0.250000 0.750000 Nb\n0.375000 0.750000 0.750000 Nb\n0.375000 0.250000 0.250000 Ag\n0.375000 0.750000 0.250000 Ag\n0.375000 0.250000 0.750000 Ag\n0.875000 0.750000 0.750000 Ag\n0.148645 0.145972 0.173229 S\n0.678126 0.854028 0.173229 S\n0.705384 0.145972 0.826771 S\n0.601355 0.354028 0.326771 S\n0.467846 0.854028 0.826771 S\n0.071874 0.645972 0.326771 S\n0.044616 0.354028 0.673229 S\n0.282154 0.645972 0.673229 S\n",
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{
"id": "mp-1034329",
"created_at": "2022-09-04T14:40:28.316596Z",
"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.661117 0.000000 -0.000000\n0.000000 8.713842 0.000000\n-0.000000 0.000000 4.358476\nNa Mg Sb O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.232702 0.500000 Mg\n-0.000000 0.767298 0.500000 Mg\n0.500000 0.246652 0.500000 Mg\n0.500000 0.753348 0.500000 Mg\n0.248154 0.000000 0.500000 Mg\n0.261326 0.500000 0.500000 Mg\n0.751846 0.000000 0.500000 Mg\n0.738674 0.500000 0.500000 Mg\n0.254780 0.240082 0.000000 Mg\n0.254780 0.759918 0.000000 Mg\n0.745220 0.240082 -0.000000 Mg\n0.745220 0.759918 0.000000 Mg\n-0.000000 0.500000 0.000000 Sb\n0.266127 0.000000 0.000000 O\n0.264499 0.500000 -0.000000 O\n0.733873 0.000000 -0.000000 O\n0.735501 0.500000 0.000000 O\n0.248760 0.252381 0.500000 O\n0.248760 0.747619 0.500000 O\n0.751240 0.252381 0.500000 O\n0.751240 0.747619 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.248387 0.000000 O\n-0.000000 0.751613 0.000000 O\n0.500000 0.252082 -0.000000 O\n0.500000 0.747918 0.000000 O\n",
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"formula_full": "Na1 Mg14 Sb1 O16",
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},
{
"id": "mp-558954",
"created_at": "2022-09-04T14:40:22.498742Z",
"structure_string": "Na8 Sr8 Al8 P4 O16 F36\n1.0\n10.629112 0.000000 0.000000\n0.000000 5.338461 0.000000\n0.000000 5.006579 17.970745\nNa Sr Al P O F\n8 8 8 4 16 36\ndirect\n0.279844 0.498624 0.981153 Na\n0.742941 0.844580 0.131844 Na\n0.257059 0.155420 0.868156 Na\n0.720156 0.501376 0.018847 Na\n0.757059 0.844580 0.631844 Na\n0.779844 0.501376 0.518847 Na\n0.220156 0.498624 0.481153 Na\n0.242941 0.155420 0.368156 Na\n0.538826 0.675544 0.831563 Sr\n0.461174 0.324456 0.168437 Sr\n0.038826 0.324456 0.668437 Sr\n0.463390 0.357200 0.643031 Sr\n0.036610 0.357200 0.143031 Sr\n0.963390 0.642800 0.856969 Sr\n0.536610 0.642800 0.356969 Sr\n0.961174 0.675544 0.331563 Sr\n0.752955 0.214171 0.241015 Al\n0.500000 0.000000 0.000000 Al\n0.747045 0.214171 0.741015 Al\n0.000000 0.000000 0.500000 Al\n0.252955 0.785829 0.258985 Al\n0.247045 0.785829 0.758985 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.250393 0.873004 0.090530 P\n0.249607 0.873004 0.590530 P\n0.750393 0.126996 0.409470 P\n0.749607 0.126996 0.909470 P\n0.698377 0.054490 0.838989 O\n0.827141 0.976883 0.477920 O\n0.198377 0.945510 0.661011 O\n0.327141 0.023117 0.022080 O\n0.255708 0.576259 0.100866 O\n0.387023 0.977635 0.580296 O\n0.112977 0.977635 0.080296 O\n0.244292 0.576259 0.600866 O\n0.172859 0.023117 0.522080 O\n0.755708 0.423741 0.399134 O\n0.744292 0.423741 0.899134 O\n0.672859 0.976883 0.977920 O\n0.612977 0.022365 0.419704 O\n0.801623 0.054490 0.338989 O\n0.301623 0.945510 0.161011 O\n0.887023 0.022365 0.919704 O\n0.786392 0.356253 0.643316 F\n0.966034 0.752764 0.588427 F\n0.135373 0.039943 0.260327 F\n0.286392 0.643747 0.856684 F\n0.635373 0.960057 0.239673 F\n0.130861 0.526305 0.767609 F\n0.369139 0.526305 0.267609 F\n0.124376 0.981476 0.788907 F\n0.375624 0.981476 0.288907 F\n0.033966 0.247236 0.411573 F\n0.624376 0.018524 0.711093 F\n0.533966 0.752764 0.088427 F\n0.091288 0.271001 0.938745 F\n0.713608 0.356253 0.143316 F\n0.124911 0.593142 0.236289 F\n0.466149 0.751443 0.951976 F\n0.408712 0.271001 0.438745 F\n0.213608 0.643747 0.356684 F\n0.591288 0.728999 0.561255 F\n0.875089 0.406858 0.763711 F\n0.630861 0.473695 0.732391 F\n0.966149 0.248557 0.548024 F\n0.910229 0.229754 0.037051 F\n0.089771 0.770246 0.962949 F\n0.624911 0.406858 0.263711 F\n0.033851 0.751443 0.451976 F\n0.875624 0.018524 0.211093 F\n0.908712 0.728999 0.061255 F\n0.375089 0.593142 0.736289 F\n0.869139 0.473695 0.232391 F\n0.364627 0.039943 0.760327 F\n0.466034 0.247236 0.911573 F\n0.533851 0.248557 0.048024 F\n0.589771 0.229754 0.537051 F\n0.410229 0.770246 0.462949 F\n0.864627 0.960057 0.739673 F\n",
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{
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"structure_string": "Li8 Ni4 P8 O28\n1.0\n0.006789 -6.314644 5.569924\n4.982197 6.327510 2.789379\n-5.079984 6.341606 2.566152\nLi Ni P O\n8 4 8 28\ndirect\n0.002508 0.436494 0.725926 Li\n0.002508 0.936494 0.225926 Li\n0.997492 0.063506 0.774074 Li\n0.997492 0.563506 0.274074 Li\n0.566291 0.808689 0.571269 Li\n0.566291 0.308689 0.071269 Li\n0.433709 0.691311 0.928731 Li\n0.433709 0.191311 0.428731 Li\n0.720733 0.089586 0.862283 Ni\n0.279267 0.410414 0.637717 Ni\n0.720733 0.589586 0.362283 Ni\n0.279267 0.910414 0.137717 Ni\n0.823510 0.237081 0.464918 P\n0.823510 0.737081 0.964918 P\n0.176490 0.262919 0.035082 P\n0.176490 0.762919 0.535082 P\n0.307591 0.523057 0.240688 P\n0.307591 0.023057 0.740688 P\n0.692409 0.976943 0.259312 P\n0.692409 0.476943 0.759312 P\n0.846390 0.102992 0.380571 O\n0.846390 0.602992 0.880571 O\n0.153610 0.397008 0.119429 O\n0.153610 0.897008 0.619429 O\n0.335685 0.698199 0.119688 O\n0.335685 0.198199 0.619688 O\n0.664315 0.801801 0.380312 O\n0.664315 0.301801 0.880312 O\n0.223461 0.512408 0.376555 O\n0.223461 0.012408 0.876555 O\n0.776539 0.987592 0.123445 O\n0.776539 0.487592 0.623445 O\n0.532959 0.052417 0.189407 O\n0.532959 0.552417 0.689407 O\n0.467041 0.447583 0.310593 O\n0.467041 0.947583 0.810593 O\n0.781885 0.888123 0.816122 O\n0.781885 0.388123 0.316122 O\n0.218115 0.611877 0.683878 O\n0.218115 0.111877 0.183878 O\n0.007183 0.784119 0.091980 O\n0.007183 0.284119 0.591980 O\n0.992817 0.715881 0.408020 O\n0.992817 0.215881 0.908020 O\n0.679231 0.648380 0.055767 O\n0.679231 0.148380 0.555767 O\n0.320769 0.851620 0.444233 O\n0.320769 0.351620 0.944233 O\n",
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"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.1175690609402733,
"density_atomic": 0.09138992486667936,
"volume": 525.2220096473756,
"volume_molar": 6.589501817388695,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -339.58208492999995,
"energy_per_atom": -7.074626769374999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.18208493,
"band_gap": 4.13,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.784000Z",
"spacegroup": 2
},
{
"id": "mp-1030977",
"created_at": "2022-09-04T14:40:25.618526Z",
"structure_string": "La1 Mg6 B1 O8\n1.0\n9.104625 0.000000 0.000000\n0.000000 4.462754 0.000000\n0.000000 0.000000 4.462754\nLa Mg B O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270920 0.000000 0.500000 Mg\n0.729080 0.000000 0.500000 Mg\n0.270920 0.500000 0.000000 Mg\n0.729080 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 B\n0.272241 0.000000 0.000000 O\n0.727759 0.000000 0.000000 O\n0.274779 0.500000 0.500000 O\n0.725221 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Mg",
"B",
"O"
],
"chemical_system": "B-La-Mg-O",
"density": 3.8786204546098118,
"density_atomic": 0.08823726209644446,
"volume": 181.32928900844402,
"volume_molar": 6.824940639497318,
"formula_full": "La1 Mg6 B1 O8",
"formula_reduced": "LaMg6BO8",
"formula_anonymous": "ABC6D8",
"energy": -100.82091154,
"energy_per_atom": -6.30130697125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.32491154,
"band_gap": 3.2350000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.750000Z",
"spacegroup": 123
}
]
}