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{
"id": "mp-770782",
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"structure_string": "Li24 V4 B12 O36\n1.0\n16.294714 0.000000 0.000000\n0.000000 6.552863 0.000000\n0.000000 1.791778 6.816622\nLi V B O\n24 4 12 36\ndirect\n0.005290 0.320878 0.065130 Li\n0.445192 0.412859 0.135469 Li\n0.494710 0.820878 0.065130 Li\n0.537276 0.051146 0.305802 Li\n0.054808 0.912859 0.135469 Li\n0.292584 0.365119 0.270535 Li\n0.962724 0.551146 0.305802 Li\n0.706193 0.048121 0.416378 Li\n0.031210 0.169665 0.460600 Li\n0.207416 0.865119 0.270535 Li\n0.793807 0.548121 0.416378 Li\n0.468790 0.669665 0.460600 Li\n0.531210 0.330335 0.539400 Li\n0.206193 0.451879 0.583622 Li\n0.792584 0.134881 0.729465 Li\n0.968790 0.830335 0.539400 Li\n0.293807 0.951879 0.583622 Li\n0.037276 0.448854 0.694198 Li\n0.707416 0.634881 0.729465 Li\n0.945192 0.087141 0.864531 Li\n0.462724 0.948854 0.694198 Li\n0.505290 0.179122 0.934870 Li\n0.554808 0.587141 0.864531 Li\n0.994710 0.679122 0.934870 Li\n0.816756 0.332284 0.077774 V\n0.683244 0.832284 0.077774 V\n0.316756 0.167716 0.922226 V\n0.183244 0.667716 0.922226 V\n0.638493 0.345903 0.082756 B\n0.861507 0.845903 0.082756 B\n0.124818 0.500752 0.277815 B\n0.881401 0.188403 0.430161 B\n0.375182 0.000752 0.277815 B\n0.618599 0.688403 0.430161 B\n0.381401 0.311597 0.569839 B\n0.624818 0.999248 0.722185 B\n0.118599 0.811597 0.569839 B\n0.875182 0.499248 0.722185 B\n0.138493 0.154097 0.917244 B\n0.361507 0.654097 0.917244 B\n0.334607 0.449486 0.997198 O\n0.421559 0.034086 0.107915 O\n0.554873 0.314270 0.105367 O\n0.695529 0.182548 0.122018 O\n0.165393 0.949486 0.997198 O\n0.078441 0.534086 0.107915 O\n0.294480 0.066139 0.242455 O\n0.945127 0.814270 0.105367 O\n0.804471 0.682548 0.122018 O\n0.928272 0.265869 0.262831 O\n0.205520 0.566139 0.242455 O\n0.571728 0.765869 0.262831 O\n0.799039 0.239318 0.401318 O\n0.417357 0.423608 0.399510 O\n0.591733 0.081070 0.540260 O\n0.091733 0.418930 0.459740 O\n0.700961 0.739318 0.401318 O\n0.917357 0.076392 0.600490 O\n0.082643 0.923608 0.399510 O\n0.299039 0.260682 0.598682 O\n0.908267 0.581070 0.540260 O\n0.408267 0.918930 0.459740 O\n0.582643 0.576392 0.600490 O\n0.200961 0.760682 0.598682 O\n0.428272 0.234131 0.737169 O\n0.794480 0.433861 0.757545 O\n0.071728 0.734131 0.737169 O\n0.195529 0.317452 0.877982 O\n0.054873 0.185730 0.894633 O\n0.705520 0.933861 0.757545 O\n0.921559 0.465914 0.892085 O\n0.834607 0.050514 0.002802 O\n0.304471 0.817452 0.877982 O\n0.445127 0.685730 0.894633 O\n0.578441 0.965914 0.892085 O\n0.665393 0.550514 0.002802 O\n",
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"elements": [
"Li",
"V",
"B",
"O"
],
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"density": 2.4549276888964138,
"density_atomic": 0.10441587924322067,
"volume": 727.8586413372025,
"volume_molar": 5.767456830940774,
"formula_full": "Li24 V4 B12 O36",
"formula_reduced": "Li6V(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -535.1873336900001,
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"updated_at": "2021-11-28T01:35:16.825000Z",
"spacegroup": 14
},
{
"id": "mp-643101",
"created_at": "2022-09-04T14:41:24.160516Z",
"structure_string": "Rb2 H6 Pt1\n1.0\n0.000000 4.299071 4.299071\n4.299071 0.000000 4.299071\n4.299071 4.299071 0.000000\nRb H Pt\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.807340 0.807340 0.192660 H\n0.192660 0.807340 0.192660 H\n0.807340 0.192660 0.192660 H\n0.192660 0.192660 0.807340 H\n0.807340 0.192660 0.807340 H\n0.192660 0.807340 0.807340 H\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 9,
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"elements": [
"Rb",
"H",
"Pt"
],
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"density": 3.887914284144274,
"density_atomic": 0.05663548981367029,
"volume": 158.91095900485425,
"volume_molar": 10.63315737148691,
"formula_full": "Rb2 H6 Pt1",
"formula_reduced": "Rb2H6Pt",
"formula_anonymous": "AB2C6",
"energy": -31.81892851,
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"updated_at": "2021-11-28T01:35:22.017000Z",
"spacegroup": 225
},
{
"id": "mp-973069",
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"structure_string": "Ho1 Lu1 Tl2\n1.0\n0.000000 3.763744 3.763744\n3.763744 0.000000 3.763744\n3.763744 3.763744 0.000000\nHo Lu Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Ho1 Lu1 Tl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-850283",
"created_at": "2022-09-04T14:41:24.174408Z",
"structure_string": "Hf2 Nb2 O8\n1.0\n5.253534 3.485105 0.000000\n-5.253534 3.485105 0.000000\n0.000000 3.475841 3.752697\nHf Nb O\n2 2 8\ndirect\n0.618334 0.381666 0.750000 Hf\n0.381666 0.618334 0.250000 Hf\n0.145285 0.854715 0.750000 Nb\n0.854715 0.145285 0.250000 Nb\n0.988001 0.548004 0.246447 O\n0.548004 0.988001 0.746447 O\n0.242453 0.313783 0.145482 O\n0.313783 0.242453 0.645482 O\n0.686217 0.757547 0.354518 O\n0.757547 0.686217 0.854518 O\n0.451996 0.011999 0.253553 O\n0.011999 0.451996 0.753553 O\n",
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"elements": [
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"O"
],
"chemical_system": "Hf-Nb-O",
"density": 8.105754501387542,
"density_atomic": 0.08732535018707574,
"volume": 137.4171414634191,
"volume_molar": 6.896211406079519,
"formula_full": "Hf2 Nb2 O8",
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"formula_anonymous": "ABC4",
"energy": -119.73261178,
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"spacegroup": 15
},
{
"id": "mp-5292",
"created_at": "2022-09-04T14:41:24.175504Z",
"structure_string": "Ca1 Si2 Ni2\n1.0\n-1.994171 1.994171 4.822124\n1.994171 -1.994171 4.822124\n1.994171 1.994171 -4.822124\nCa Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.629502 0.629502 0.000000 Si\n0.370498 0.370498 0.000000 Si\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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"Si",
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],
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"density": 4.624874698209226,
"density_atomic": 0.06518487641023511,
"volume": 76.70490879714112,
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"formula_full": "Ca1 Si2 Ni2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "mp-558939",
"created_at": "2022-09-04T14:41:24.191349Z",
"structure_string": "Na12 Mo4 H24 C24 O48\n1.0\n6.525144 0.000000 0.000000\n0.000000 14.179407 0.000000\n0.000000 0.000000 14.839757\nNa Mo H C O\n12 4 24 24 48\ndirect\n0.226818 0.279358 0.999684 Na\n0.226818 0.779358 0.500316 Na\n0.273182 0.779358 0.999684 Na\n0.773182 0.720642 0.000316 Na\n0.750000 0.576627 0.250000 Na\n0.273182 0.279358 0.500316 Na\n0.726818 0.720642 0.499684 Na\n0.250000 0.423373 0.750000 Na\n0.750000 0.076627 0.250000 Na\n0.773182 0.220642 0.499684 Na\n0.250000 0.923373 0.750000 Na\n0.726818 0.220642 0.000316 Na\n0.250000 0.436401 0.250000 Mo\n0.250000 0.936401 0.250000 Mo\n0.750000 0.063599 0.750000 Mo\n0.750000 0.563599 0.750000 Mo\n0.324219 0.574014 0.086927 H\n0.270216 0.570268 0.591297 H\n0.324219 0.074014 0.413073 H\n0.998688 0.754666 0.226089 H\n0.175781 0.574014 0.413073 H\n0.770216 0.429732 0.091297 H\n0.501312 0.754666 0.273911 H\n0.498688 0.245334 0.726089 H\n0.729784 0.429732 0.408703 H\n0.229784 0.070268 0.591297 H\n0.001312 0.245334 0.773911 H\n0.729784 0.929732 0.091297 H\n0.675781 0.925986 0.586927 H\n0.824219 0.425986 0.586927 H\n0.770216 0.929732 0.408703 H\n0.675781 0.425986 0.913073 H\n0.498688 0.745334 0.773911 H\n0.001312 0.745334 0.726089 H\n0.175781 0.074014 0.086927 H\n0.270216 0.070268 0.908703 H\n0.501312 0.254666 0.226089 H\n0.824219 0.925986 0.913073 H\n0.229784 0.570268 0.908703 H\n0.998688 0.254666 0.273911 H\n0.501413 0.261479 0.300685 C\n0.608601 0.910804 0.394106 C\n0.108601 0.089196 0.894106 C\n0.001413 0.238521 0.699315 C\n0.998587 0.761479 0.300685 C\n0.338362 0.587837 0.396118 C\n0.161638 0.087837 0.396118 C\n0.338362 0.087837 0.103882 C\n0.838362 0.912163 0.603882 C\n0.001413 0.738521 0.800685 C\n0.661638 0.912163 0.896118 C\n0.391399 0.589196 0.894106 C\n0.608601 0.410804 0.105894 C\n0.838362 0.412163 0.896118 C\n0.661638 0.412163 0.603882 C\n0.891399 0.910804 0.105894 C\n0.498587 0.238521 0.800685 C\n0.498587 0.738521 0.699315 C\n0.891399 0.410804 0.394106 C\n0.391399 0.089196 0.605894 C\n0.161638 0.587837 0.103882 C\n0.108601 0.589196 0.605894 C\n0.501413 0.761479 0.199315 C\n0.998587 0.261479 0.199315 C\n0.895194 0.204841 0.153408 O\n0.062800 0.145717 0.442070 O\n0.562800 0.854283 0.942070 O\n0.609370 0.171277 0.834053 O\n0.395194 0.295159 0.846592 O\n0.412177 0.542406 0.327741 O\n0.412177 0.042406 0.172259 O\n0.062800 0.645717 0.057930 O\n0.104806 0.795159 0.846592 O\n0.983743 0.855283 0.055166 O\n0.036464 0.549143 0.677553 O\n0.587823 0.457594 0.672259 O\n0.483743 0.644717 0.944834 O\n0.963536 0.450857 0.322447 O\n0.516257 0.355283 0.055166 O\n0.390630 0.828723 0.165947 O\n0.912177 0.457594 0.827741 O\n0.087823 0.542406 0.172259 O\n0.390630 0.328723 0.334053 O\n0.963536 0.950857 0.177553 O\n0.087823 0.042406 0.327741 O\n0.109370 0.828723 0.334053 O\n0.109370 0.328723 0.165947 O\n0.016257 0.144717 0.944834 O\n0.516257 0.855283 0.444834 O\n0.587823 0.957594 0.827741 O\n0.536464 0.950857 0.322447 O\n0.983743 0.355283 0.444834 O\n0.937200 0.854283 0.557930 O\n0.463536 0.549143 0.822447 O\n0.437200 0.145717 0.057930 O\n0.937200 0.354283 0.942070 O\n0.912177 0.957594 0.672259 O\n0.895194 0.704841 0.346592 O\n0.604806 0.704841 0.153408 O\n0.890630 0.671277 0.834053 O\n0.463536 0.049143 0.677553 O\n0.890630 0.171277 0.665947 O\n0.536464 0.450857 0.177553 O\n0.104806 0.295159 0.653408 O\n0.016257 0.644717 0.555166 O\n0.395194 0.795159 0.653408 O\n0.604806 0.204841 0.346592 O\n0.437200 0.645717 0.442070 O\n0.483743 0.144717 0.555166 O\n0.609370 0.671277 0.665947 O\n0.562800 0.354283 0.557930 O\n0.036464 0.049143 0.822447 O\n",
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],
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"formula_full": "Na12 Mo4 H24 C24 O48",
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{
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"structure_string": "Fe1 Rh2 Se4\n1.0\n1.869846 6.258892 0.000000\n-1.869846 6.258892 0.000000\n0.000000 3.297582 5.580727\nFe Rh Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.262743 0.262743 0.719870 Rh\n0.737257 0.737257 0.280130 Rh\n0.366543 0.366543 0.975280 Se\n0.633457 0.633457 0.024720 Se\n0.118808 0.118808 0.554209 Se\n0.881192 0.881192 0.445791 Se\n",
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{
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"structure_string": "Li3 V3 P6 O24\n1.0\n8.490987 -0.024656 0.034774\n4.210550 7.383351 -0.099847\n-0.023550 -0.052432 7.407179\nLi V P O\n3 3 6 24\ndirect\n0.988685 0.201369 0.406031 Li\n0.320711 0.346605 0.494183 Li\n0.667785 0.660157 0.509429 Li\n0.340050 0.324849 0.923417 V\n0.662237 0.666132 0.080658 V\n0.002367 0.988626 0.000190 V\n0.320120 0.035204 0.220136 P\n0.039759 0.635751 0.223392 P\n0.362892 0.671619 0.781275 P\n0.637689 0.317754 0.224437 P\n0.680733 0.951287 0.782914 P\n0.965176 0.348754 0.781813 P\n0.527933 0.320925 0.051860 O\n0.146726 0.351591 0.765755 O\n0.243421 0.152174 0.387795 O\n0.338089 0.146154 0.063738 O\n0.162097 0.505250 0.065347 O\n0.140457 0.587850 0.395730 O\n0.498266 0.131454 0.763080 O\n0.164800 0.809402 0.843526 O\n0.364761 0.487343 0.763327 O\n0.187925 0.969626 0.152523 O\n0.017486 0.162487 0.864170 O\n0.562693 0.279518 0.388951 O\n0.427109 0.720583 0.616320 O\n0.478397 0.665780 0.950169 O\n0.814372 0.014875 0.854408 O\n0.979711 0.827810 0.150770 O\n0.841348 0.179229 0.183219 O\n0.504500 0.859936 0.247121 O\n0.874603 0.377178 0.601330 O\n0.837599 0.490110 0.925678 O\n0.662534 0.846050 0.947091 O\n0.740058 0.835385 0.616633 O\n0.860032 0.626890 0.234489 O\n0.637075 0.503387 0.238833 O\n",
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