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{
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{
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"formula_full": "Li2 V2 Co2 O8",
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{
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"structure_string": "Sc16 O24\n1.0\n5.457871 0.000000 0.000000\n0.000000 9.334568 0.000000\n0.000000 0.000000 9.941017\nSc O\n16 24\ndirect\n0.180375 0.162173 0.870457 Sc\n0.176769 0.853322 0.058243 Sc\n0.170597 0.529929 0.860460 Sc\n0.185012 0.844570 0.646581 Sc\n0.323231 0.353322 0.558243 Sc\n0.329403 0.029929 0.360460 Sc\n0.314988 0.344570 0.146581 Sc\n0.319625 0.662173 0.370457 Sc\n0.685012 0.655430 0.646581 Sc\n0.670597 0.970071 0.860460 Sc\n0.680375 0.337827 0.870457 Sc\n0.676769 0.646678 0.058243 Sc\n0.823231 0.146678 0.558243 Sc\n0.814988 0.155430 0.146581 Sc\n0.829403 0.470071 0.360460 Sc\n0.819625 0.837827 0.370457 Sc\n0.969601 0.017499 0.994034 O\n0.008582 0.324724 0.990466 O\n0.030399 0.982501 0.494034 O\n0.022565 0.671690 0.002072 O\n0.977435 0.328310 0.502072 O\n0.991418 0.675276 0.490466 O\n0.158539 0.165822 0.233620 O\n0.165618 0.493208 0.271242 O\n0.162309 0.838415 0.260328 O\n0.337691 0.338415 0.760328 O\n0.334382 0.993208 0.771242 O\n0.341461 0.665822 0.733620 O\n0.508582 0.175276 0.990466 O\n0.477435 0.171690 0.502072 O\n0.522565 0.828310 0.002072 O\n0.491418 0.824724 0.490466 O\n0.530399 0.517499 0.494034 O\n0.469601 0.482501 0.994034 O\n0.662309 0.661585 0.260328 O\n0.665618 0.006792 0.271242 O\n0.658539 0.334178 0.233620 O\n0.837691 0.161585 0.760328 O\n0.834382 0.506792 0.771242 O\n0.841461 0.834178 0.733620 O\n",
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"formula_full": "Sc16 O24",
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{
"id": "mp-999076",
"created_at": "2022-09-04T14:48:03.768225Z",
"structure_string": "Ti2 In1 Ni1\n1.0\n0.000000 3.203534 3.203534\n3.203534 0.000000 3.203534\n3.203534 3.203534 0.000000\nTi In Ni\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Ni\n",
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{
"id": "mp-1097343",
"created_at": "2022-09-04T14:48:07.689103Z",
"structure_string": "Hf2 Zn1 Ir1\n1.0\n-5.221009 5.756023 8.006076\n5.221009 -5.756023 8.006076\n5.221009 5.756023 -8.006076\nHf Zn Ir\n2 1 1\ndirect\n0.000000 0.278253 0.278253 Hf\n0.000000 0.721747 0.721747 Hf\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
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{
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{
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"created_at": "2022-09-04T14:48:10.316375Z",
"structure_string": "Tl2 In8 S10 Cl2\n1.0\n0.000000 -3.994895 0.000000\n-9.096783 0.000000 0.565128\n-0.044389 0.000000 -15.229826\nTl In S Cl\n2 8 10 2\ndirect\n0.750000 0.607203 0.656520 Tl\n0.250000 0.392797 0.343480 Tl\n0.750000 0.236521 0.793765 In\n0.250000 0.763479 0.206235 In\n0.750000 0.868657 0.437058 In\n0.250000 0.131343 0.562942 In\n0.750000 0.341205 0.053294 In\n0.250000 0.658795 0.946706 In\n0.750000 0.953146 0.854514 In\n0.250000 0.046854 0.145486 In\n0.750000 0.467697 0.899879 S\n0.250000 0.532303 0.100121 S\n0.750000 0.831584 0.000590 S\n0.250000 0.168416 0.999410 S\n0.750000 0.966607 0.600214 S\n0.250000 0.033393 0.399786 S\n0.750000 0.206781 0.201862 S\n0.250000 0.793219 0.798138 S\n0.750000 0.688285 0.300931 S\n0.250000 0.311715 0.699069 S\n0.750000 0.326565 0.503873 Cl\n0.250000 0.673435 0.496127 Cl\n",
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{
"id": "mp-1175340",
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"structure_string": "Li7 Mn5 O12\n1.0\n2.986197 0.000000 0.000000\n-0.137386 8.209431 0.000000\n-0.538132 -4.099219 9.025482\nLi Mn O\n7 5 12\ndirect\n0.992947 0.851898 0.165857 Li\n0.486838 0.840872 0.678764 Li\n0.513162 0.159128 0.321236 Li\n0.007053 0.148102 0.834143 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.991919 0.679721 0.838880 Mn\n0.008081 0.320279 0.161120 Mn\n0.510055 0.665209 0.327449 Mn\n0.000000 0.000000 0.500000 Mn\n0.489945 0.334791 0.672551 Mn\n0.518336 0.739798 0.977813 O\n0.970357 0.752716 0.490237 O\n0.994772 0.102820 0.169994 O\n0.462369 0.088884 0.664373 O\n0.529578 0.414000 0.313732 O\n0.959317 0.427295 0.829574 O\n0.537632 0.911116 0.335627 O\n0.005228 0.897180 0.830006 O\n0.029643 0.247284 0.509763 O\n0.481664 0.260202 0.022187 O\n0.470422 0.586000 0.686268 O\n0.040683 0.572705 0.170426 O\n",
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{
"id": "mp-1213736",
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"structure_string": "Cs8 La4 Br20\n1.0\n9.191221 0.000000 0.000000\n0.000000 9.696495 0.000000\n0.000000 0.000000 14.897837\nCs La Br\n8 4 20\ndirect\n0.945819 0.006028 0.827751 Cs\n0.054181 0.993972 0.172249 Cs\n0.445819 0.993972 0.672249 Cs\n0.054181 0.506028 0.172249 Cs\n0.554181 0.006028 0.327751 Cs\n0.945819 0.493972 0.827751 Cs\n0.554181 0.493972 0.327751 Cs\n0.445819 0.506028 0.672249 Cs\n0.931811 0.750000 0.503525 La\n0.068189 0.250000 0.496475 La\n0.431811 0.250000 0.996475 La\n0.568189 0.750000 0.003525 La\n0.114010 0.750000 0.668766 Br\n0.885990 0.250000 0.331234 Br\n0.614010 0.250000 0.831234 Br\n0.385990 0.750000 0.168766 Br\n0.842717 0.041501 0.570868 Br\n0.157283 0.958499 0.429132 Br\n0.342717 0.958499 0.929132 Br\n0.157283 0.541501 0.429132 Br\n0.657283 0.041501 0.070868 Br\n0.842717 0.458499 0.570868 Br\n0.657283 0.458499 0.070868 Br\n0.342717 0.541501 0.929132 Br\n0.602618 0.750000 0.511899 Br\n0.397382 0.250000 0.488101 Br\n0.102618 0.250000 0.988101 Br\n0.897382 0.750000 0.011899 Br\n0.651922 0.750000 0.808146 Br\n0.348078 0.250000 0.191854 Br\n0.151922 0.250000 0.691854 Br\n0.848078 0.750000 0.308146 Br\n",
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{
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{
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"created_at": "2022-09-04T14:47:59.590047Z",
"structure_string": "Cs1 Ca1 N3 O6\n1.0\n3.973346 -3.955689 0.000000\n3.973346 3.955689 0.000000\n0.035236 0.000000 5.606578\nCs Ca N O\n1 1 3 6\ndirect\n0.999843 0.999843 0.999843 Cs\n0.467568 0.467568 0.467568 Ca\n0.930682 0.516988 0.489734 N\n0.516988 0.489734 0.930682 N\n0.489734 0.930682 0.516988 N\n0.678047 0.055241 0.519477 O\n0.519477 0.678047 0.055241 O\n0.508264 0.295801 0.049917 O\n0.295801 0.049917 0.508264 O\n0.055241 0.519477 0.678047 O\n0.049917 0.508264 0.295801 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Cs",
"Ca",
"N",
"O"
],
"chemical_system": "Ca-Cs-N-O",
"density": 2.930238905705469,
"density_atomic": 0.06241461503053492,
"volume": 176.24077300834912,
"volume_molar": 9.648606751886247,
"formula_full": "Cs1 Ca1 N3 O6",
"formula_reduced": "CsCa(NO2)3",
"formula_anonymous": "ABC3D6",
"energy": -73.16258633,
"energy_per_atom": -6.651144211818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.04058633,
"band_gap": 2.6181,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.432000Z",
"spacegroup": 146
},
{
"id": "mp-1518868",
"created_at": "2022-09-04T14:48:11.356313Z",
"structure_string": "Ba1 Sr1 Hf1 Nb1 O6\n1.0\n0.000000 -4.148742 -4.148742\n4.148742 0.000000 -4.148742\n4.148742 -4.148742 0.000000\nBa Sr Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.748276 0.251724 0.251724 O\n0.251724 0.748276 0.748276 O\n0.748276 0.251724 0.748276 O\n0.251724 0.748276 0.251724 O\n0.748276 0.748276 0.251724 O\n0.251724 0.251724 0.748276 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Sr",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ba-Hf-Nb-O-Sr",
"density": 6.8871686447816565,
"density_atomic": 0.07001977653951694,
"volume": 142.8167939718619,
"volume_molar": 8.600628361904718,
"formula_full": "Ba1 Sr1 Hf1 Nb1 O6",
"formula_reduced": "BaSrHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -87.77061827,
"energy_per_atom": -8.777061827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.64861827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0630267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.432000Z",
"spacegroup": 216
}
]
}