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{
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{
"id": "mp-1094527",
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"structure_string": "Mg2 Sb4\n1.0\n1.608763 6.284491 0.000000\n-1.608763 6.284491 0.000000\n0.000000 2.310151 8.006655\nMg Sb\n2 4\ndirect\n0.633750 0.633750 0.493756 Mg\n0.366250 0.366250 0.506244 Mg\n0.274568 0.274568 0.205029 Sb\n0.030565 0.030565 0.223520 Sb\n0.969435 0.969435 0.776480 Sb\n0.725432 0.725432 0.794971 Sb\n",
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{
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{
"id": "mp-757423",
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"structure_string": "Li4 V1 Ni3 P4 O16\n1.0\n5.982063 0.000000 0.000000\n0.000000 4.742148 0.000000\n0.000000 0.025821 10.221881\nLi V Ni P O\n4 1 3 4 16\ndirect\n0.251376 0.999139 0.003003 Li\n0.748624 0.999139 0.003003 Li\n0.749436 0.500323 0.497831 Li\n0.250564 0.500323 0.497831 Li\n0.000000 0.019892 0.725131 V\n0.500000 0.981290 0.275960 Ni\n0.500000 0.519579 0.776502 Ni\n0.000000 0.480075 0.223971 Ni\n0.000000 0.914637 0.403326 P\n0.000000 0.584545 0.908158 P\n0.500000 0.416641 0.094398 P\n0.500000 0.086030 0.593228 P\n0.000000 0.793914 0.544300 O\n0.206470 0.774658 0.332696 O\n0.793530 0.774658 0.332696 O\n0.500000 0.760802 0.600489 O\n0.500000 0.740150 0.100182 O\n0.207925 0.721968 0.837276 O\n0.792075 0.721968 0.837276 O\n0.000000 0.702433 0.049636 O\n0.500000 0.299953 0.952031 O\n0.705710 0.275127 0.165461 O\n0.294290 0.275127 0.165461 O\n0.000000 0.261948 0.904624 O\n0.000000 0.238489 0.398407 O\n0.703268 0.228531 0.663508 O\n0.296732 0.228531 0.663508 O\n0.500000 0.200129 0.450112 O\n",
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],
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"formula_full": "Li4 V1 Ni3 P4 O16",
"formula_reduced": "Li4VNi3(PO4)4",
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"spacegroup": 6
},
{
"id": "mp-775186",
"created_at": "2022-09-04T14:42:47.152430Z",
"structure_string": "Li8 Sc5 Fe3 Si16 O48\n1.0\n8.950379 0.000000 0.000000\n0.000000 9.901408 0.000000\n0.000000 3.752737 10.112262\nLi Sc Fe Si O\n8 5 3 16 48\ndirect\n0.254818 0.999530 0.748773 Li\n0.746790 0.000000 0.500000 Li\n0.254818 0.000470 0.251227 Li\n0.744874 0.000000 0.000000 Li\n0.753654 0.500112 0.749960 Li\n0.247355 0.500000 0.500000 Li\n0.753654 0.499888 0.250040 Li\n0.247282 0.500000 0.000000 Li\n0.896050 0.000256 0.748039 Sc\n0.896050 0.999744 0.251961 Sc\n0.105123 0.000000 0.000000 Sc\n0.397572 0.500286 0.749737 Sc\n0.397572 0.499714 0.250263 Sc\n0.108353 0.000000 0.500000 Fe\n0.608047 0.500000 0.500000 Fe\n0.606942 0.500000 0.000000 Fe\n0.588128 0.796584 0.739473 Si\n0.087401 0.703180 0.759924 Si\n0.411308 0.797901 0.488362 Si\n0.911126 0.701571 0.512097 Si\n0.587588 0.796776 0.240119 Si\n0.086634 0.701732 0.261860 Si\n0.413589 0.796322 0.987770 Si\n0.910284 0.701110 0.011381 Si\n0.086634 0.298268 0.738140 Si\n0.587588 0.203224 0.759881 Si\n0.911126 0.298429 0.487903 Si\n0.411308 0.202099 0.511638 Si\n0.087401 0.296820 0.240076 Si\n0.588128 0.203416 0.260527 Si\n0.910284 0.298890 0.988619 Si\n0.413589 0.203678 0.012230 Si\n0.504643 0.855860 0.846545 O\n0.087082 0.881713 0.698024 O\n0.751438 0.868610 0.704364 O\n0.495702 0.852320 0.598366 O\n0.915378 0.879598 0.455876 O\n0.246899 0.871715 0.456690 O\n0.501462 0.856083 0.346357 O\n0.086224 0.879600 0.203868 O\n0.751197 0.868745 0.206076 O\n0.251400 0.630975 0.794078 O\n0.587431 0.618121 0.801451 O\n0.001562 0.643687 0.653852 O\n0.496321 0.851582 0.098302 O\n0.911941 0.878841 0.953545 O\n0.249326 0.868010 0.954999 O\n0.746106 0.628244 0.543912 O\n0.415691 0.619750 0.544788 O\n0.995002 0.645211 0.403139 O\n0.251099 0.630307 0.294510 O\n0.587281 0.618086 0.302086 O\n0.001511 0.645124 0.153135 O\n0.001511 0.354876 0.846865 O\n0.746081 0.626929 0.044414 O\n0.587281 0.381914 0.697914 O\n0.417918 0.618174 0.045002 O\n0.251099 0.369693 0.705490 O\n0.995773 0.647103 0.901584 O\n0.995002 0.354789 0.596861 O\n0.415691 0.380250 0.455212 O\n0.746106 0.371756 0.456088 O\n0.001562 0.356313 0.346148 O\n0.587431 0.381879 0.198549 O\n0.251400 0.369025 0.205922 O\n0.751197 0.131255 0.793924 O\n0.086224 0.120400 0.796132 O\n0.501462 0.143917 0.653643 O\n0.995773 0.352897 0.098416 O\n0.417918 0.381826 0.954998 O\n0.746081 0.373071 0.955586 O\n0.246899 0.128285 0.543310 O\n0.915378 0.120402 0.544124 O\n0.495702 0.147680 0.401634 O\n0.751438 0.131390 0.295636 O\n0.087082 0.118287 0.301976 O\n0.504643 0.144140 0.153455 O\n0.249326 0.131990 0.045001 O\n0.911941 0.121159 0.046455 O\n0.496321 0.148418 0.901698 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Fe-Li-O-Sc-Si",
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"density_atomic": 0.08926953888385572,
"volume": 896.162352805296,
"volume_molar": 6.746019790507842,
"formula_full": "Li8 Sc5 Fe3 Si16 O48",
"formula_reduced": "Li8Sc5Fe3(SiO3)16",
"formula_anonymous": "A3B5C8D16E48",
"energy": -646.3871491900001,
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"spacegroup": 3
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{
"id": "mp-1071690",
"created_at": "2022-09-04T14:42:47.158410Z",
"structure_string": "Be5 Co1\n1.0\n0.000000 2.882891 2.882891\n2.882891 0.000000 2.882891\n2.882891 2.882891 0.000000\nBe Co\n5 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.625585 0.625585 0.123245 Be\n0.625585 0.123245 0.625585 Be\n0.123245 0.625585 0.625585 Be\n0.625585 0.625585 0.625585 Be\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Be5 Co1",
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},
{
"id": "mp-764769",
"created_at": "2022-09-04T14:42:47.162804Z",
"structure_string": "Li8 V2 F14\n1.0\n4.363758 6.335761 0.000000\n-4.363758 6.335761 0.000000\n0.000000 1.218088 5.407152\nLi V F\n8 2 14\ndirect\n0.943095 0.744925 0.334849 Li\n0.744925 0.943095 0.834849 Li\n0.694319 0.573572 0.764192 Li\n0.573572 0.694319 0.264192 Li\n0.426428 0.305681 0.735808 Li\n0.305681 0.426428 0.235808 Li\n0.255075 0.056905 0.165151 Li\n0.056905 0.255075 0.665151 Li\n0.771006 0.228994 0.250000 V\n0.228994 0.771006 0.750000 V\n0.995773 0.805014 0.644141 F\n0.805014 0.995773 0.144141 F\n0.850179 0.334385 0.906993 F\n0.779512 0.615784 0.433916 F\n0.615784 0.779512 0.933916 F\n0.665615 0.149821 0.593007 F\n0.552736 0.447264 0.250000 F\n0.447264 0.552736 0.750000 F\n0.334385 0.850179 0.406993 F\n0.384216 0.220488 0.066084 F\n0.220488 0.384216 0.566084 F\n0.149821 0.665615 0.093007 F\n0.194986 0.004227 0.855859 F\n0.004227 0.194986 0.355859 F\n",
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{
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"structure_string": "Sm1 Br1\n1.0\n1.840522 -3.187878 0.000000\n1.840522 3.187878 0.000000\n0.000000 0.000000 4.581810\nSm Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.500000 Br\n",
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{
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"structure_string": "Cs1 Na3 P4 H8 O16\n1.0\n0.000000 0.000000 7.171455\n7.872192 0.000000 0.000000\n-3.936096 7.288466 -3.585728\nCs Na P H O\n1 3 4 8 16\ndirect\n0.817753 0.500000 0.000000 Cs\n0.266552 0.222094 0.444187 Na\n0.822365 0.777906 0.555813 Na\n0.008182 0.000000 0.000000 Na\n0.409692 0.407537 0.203329 P\n0.206364 0.592463 0.796671 P\n0.206364 0.204208 0.796671 P\n0.409692 0.795792 0.203329 P\n0.526741 0.759785 0.716587 H\n0.810155 0.240215 0.283413 H\n0.810155 0.043198 0.283413 H\n0.526741 0.956802 0.716587 H\n0.668416 0.360199 0.522155 H\n0.146260 0.639801 0.477845 H\n0.146260 0.838044 0.477845 H\n0.668416 0.161956 0.522155 H\n0.638207 0.289953 0.579905 O\n0.058302 0.710047 0.420095 O\n0.883931 0.132922 0.265844 O\n0.618087 0.867078 0.734156 O\n0.634175 0.447038 0.335795 O\n0.298380 0.552962 0.664205 O\n0.298380 0.111242 0.664205 O\n0.634175 0.888758 0.335795 O\n0.242279 0.303389 0.210396 O\n0.031884 0.696611 0.789604 O\n0.031884 0.092993 0.789604 O\n0.242279 0.907007 0.210396 O\n0.125641 0.393698 0.787395 O\n0.338246 0.606302 0.212605 O\n0.404623 0.299850 0.000000 O\n0.404623 0.700150 0.000000 O\n",
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"formula_full": "Cs1 Na3 P4 H8 O16",
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{
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"structure_string": "Ba2 Ce1 Pb1 O6\n1.0\n5.370294 -3.121645 0.000000\n5.370294 3.121645 0.000000\n3.555744 0.000000 5.093271\nBa Ce Pb O\n2 1 1 6\ndirect\n0.249870 0.249870 0.249870 Ba\n0.750130 0.750130 0.750130 Ba\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Pb\n0.248361 0.800887 0.701953 O\n0.701953 0.248361 0.800887 O\n0.800887 0.701953 0.248361 O\n0.751639 0.199113 0.298047 O\n0.298047 0.751639 0.199113 O\n0.199113 0.298047 0.751639 O\n",
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{
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"id": "mp-23292",
"created_at": "2022-09-04T14:42:47.179206Z",
"structure_string": "Hg2 Br4\n1.0\n2.512723 -3.499966 0.000000\n2.512723 3.499966 0.000000\n0.000000 0.000000 13.087909\nHg Br\n2 4\ndirect\n0.666421 0.333579 0.000133 Hg\n0.333579 0.666421 0.500133 Hg\n0.599914 0.400086 0.625666 Br\n0.400086 0.599914 0.125666 Br\n0.067618 0.932382 0.374200 Br\n0.932382 0.067618 0.874200 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Hg",
"Br"
],
"chemical_system": "Br-Hg",
"density": 5.1993944046800324,
"density_atomic": 0.026064088853900522,
"volume": 230.2017934957313,
"volume_molar": 23.105126727262434,
"formula_full": "Hg2 Br4",
"formula_reduced": "HgBr2",
"formula_anonymous": "AB2",
"energy": -12.13973351,
"energy_per_atom": -2.0232889183333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.00373351,
"band_gap": 2.5527,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.511000Z",
"spacegroup": 36
},
{
"id": "mp-1228914",
"created_at": "2022-09-04T14:42:47.186304Z",
"structure_string": "Al4 Cr1 Ni15\n1.0\n3.533392 0.000000 0.000000\n0.000000 3.533392 0.000000\n0.000000 0.000000 17.827094\nAl Cr Ni\n4 1 15\ndirect\n0.000000 0.000000 0.200255 Al\n0.000000 0.000000 0.400074 Al\n0.000000 0.000000 0.599926 Al\n0.000000 0.000000 0.799745 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.197875 Ni\n0.500000 0.500000 0.399624 Ni\n0.500000 0.500000 0.600376 Ni\n0.500000 0.500000 0.802125 Ni\n0.500000 0.000000 0.097478 Ni\n0.500000 0.000000 0.299508 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.700492 Ni\n0.500000 0.000000 0.902522 Ni\n0.000000 0.500000 0.097478 Ni\n0.000000 0.500000 0.299508 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.700492 Ni\n0.000000 0.500000 0.902522 Ni\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Cr",
"Ni"
],
"chemical_system": "Al-Cr-Ni",
"density": 7.76163483732211,
"density_atomic": 0.08985987256659822,
"volume": 222.56875542726056,
"volume_molar": 6.701701869804885,
"formula_full": "Al4 Cr1 Ni15",
"formula_reduced": "Al4CrNi15",
"formula_anonymous": "AB4C15",
"energy": -118.44091475,
"energy_per_atom": -5.9220457375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.44091475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9009498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.215000Z",
"spacegroup": 123
}
]
}