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{
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{
"id": "mp-1245816",
"created_at": "2022-09-04T14:48:15.282822Z",
"structure_string": "Ca16 Mn16 N32\n1.0\n5.408033 0.000000 0.000000\n0.000000 10.462277 0.000000\n0.000000 0.000000 14.822722\nCa Mn N\n16 16 32\ndirect\n0.724735 0.014434 0.431586 Ca\n0.224735 0.485566 0.568414 Ca\n0.275265 0.514434 0.068414 Ca\n0.775265 0.985566 0.931586 Ca\n0.275265 0.985566 0.568414 Ca\n0.775265 0.514434 0.431586 Ca\n0.724735 0.485566 0.931586 Ca\n0.224735 0.014434 0.068414 Ca\n0.900353 0.280095 0.310933 Ca\n0.400353 0.219905 0.689067 Ca\n0.099647 0.780095 0.189067 Ca\n0.599647 0.719905 0.810933 Ca\n0.099647 0.719905 0.689067 Ca\n0.599647 0.780095 0.310933 Ca\n0.900353 0.219905 0.810933 Ca\n0.400353 0.280095 0.189067 Ca\n0.720310 0.011194 0.188337 Mn\n0.220310 0.488806 0.811663 Mn\n0.279690 0.511194 0.311663 Mn\n0.779690 0.988806 0.688337 Mn\n0.279690 0.988806 0.811663 Mn\n0.779690 0.511194 0.188337 Mn\n0.720310 0.488806 0.688337 Mn\n0.220310 0.011194 0.311663 Mn\n0.847671 0.270443 0.062180 Mn\n0.347671 0.229557 0.937820 Mn\n0.152329 0.770443 0.437820 Mn\n0.652329 0.729557 0.562180 Mn\n0.152329 0.729557 0.937820 Mn\n0.652329 0.770443 0.062180 Mn\n0.847671 0.229557 0.562180 Mn\n0.347671 0.270443 0.437820 Mn\n0.596321 0.463347 0.283838 N\n0.096321 0.036653 0.716162 N\n0.403679 0.963347 0.216162 N\n0.903679 0.536653 0.783838 N\n0.403679 0.536653 0.716162 N\n0.903679 0.963347 0.283838 N\n0.596321 0.036653 0.783838 N\n0.096321 0.463347 0.216162 N\n0.685685 0.275952 0.457166 N\n0.185685 0.224048 0.542834 N\n0.314315 0.775952 0.042834 N\n0.814315 0.724048 0.957166 N\n0.314315 0.724048 0.542834 N\n0.814315 0.775952 0.457166 N\n0.685685 0.224048 0.957166 N\n0.185685 0.275952 0.042834 N\n0.692888 0.425969 0.087322 N\n0.192888 0.074031 0.912678 N\n0.307112 0.925969 0.412678 N\n0.807112 0.574031 0.587322 N\n0.307112 0.574031 0.912678 N\n0.807112 0.925969 0.087322 N\n0.692888 0.074031 0.587322 N\n0.192888 0.425969 0.412678 N\n0.781191 0.174055 0.161796 N\n0.281191 0.325945 0.838204 N\n0.218809 0.674055 0.338204 N\n0.718809 0.825945 0.661796 N\n0.218809 0.825945 0.838204 N\n0.718809 0.674055 0.161796 N\n0.781191 0.325945 0.661796 N\n0.281191 0.174055 0.338204 N\n",
"nsites": 64,
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"elements": [
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],
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"volume": 838.6746396818057,
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"formula_full": "Ca16 Mn16 N32",
"formula_reduced": "CaMnN2",
"formula_anonymous": "ABC2",
"energy": -495.96351702,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:45.812000Z",
"spacegroup": 61
},
{
"id": "mp-776091",
"created_at": "2022-09-04T14:48:15.283819Z",
"structure_string": "Li2 La2 Nd2 Sb2 O12\n1.0\n5.615039 0.000000 0.000000\n0.039059 5.793148 0.000000\n0.048601 0.002661 8.044352\nLi La Nd Sb O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.985468 0.051249 0.248700 La\n0.014532 0.948751 0.751300 La\n0.515419 0.554708 0.250996 Nd\n0.484581 0.445292 0.749004 Nd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.106056 0.469649 0.261834 O\n0.212578 0.195409 0.951454 O\n0.192691 0.215844 0.556359 O\n0.313788 0.714289 0.942656 O\n0.285960 0.691321 0.553179 O\n0.403074 0.960599 0.238959 O\n0.596926 0.039401 0.761041 O\n0.714040 0.308679 0.446821 O\n0.686212 0.285711 0.057344 O\n0.807309 0.784156 0.443641 O\n0.787422 0.804591 0.048546 O\n0.893944 0.530351 0.738166 O\n",
"nsites": 20,
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"elements": [
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"La",
"Nd",
"Sb",
"O"
],
"chemical_system": "La-Li-Nd-O-Sb",
"density": 6.445427031975861,
"density_atomic": 0.07643134971173654,
"volume": 261.6727308287854,
"volume_molar": 7.879150090522686,
"formula_full": "Li2 La2 Nd2 Sb2 O12",
"formula_reduced": "LiLaNdSbO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:38:46.507000Z",
"spacegroup": 2
},
{
"id": "mp-1194312",
"created_at": "2022-09-04T14:48:15.290723Z",
"structure_string": "Cs8 Mo4 O16\n1.0\n6.679688 0.000000 0.000000\n0.000000 8.647947 0.000000\n0.000000 0.000000 11.828300\nCs Mo O\n8 4 16\ndirect\n0.250000 0.172209 0.914670 Cs\n0.250000 0.672209 0.585330 Cs\n0.750000 0.827791 0.085330 Cs\n0.750000 0.327791 0.414670 Cs\n0.250000 0.490867 0.207468 Cs\n0.250000 0.990867 0.292532 Cs\n0.750000 0.509133 0.792532 Cs\n0.750000 0.009133 0.707468 Cs\n0.250000 0.725841 0.920754 Mo\n0.250000 0.225841 0.579246 Mo\n0.750000 0.274159 0.079246 Mo\n0.750000 0.774159 0.420754 Mo\n0.250000 0.518748 0.918391 O\n0.250000 0.018748 0.581609 O\n0.750000 0.481252 0.081609 O\n0.750000 0.981252 0.418391 O\n0.250000 0.794771 0.064963 O\n0.250000 0.294771 0.435037 O\n0.750000 0.205229 0.935037 O\n0.750000 0.705229 0.564963 O\n0.029165 0.797812 0.850552 O\n0.470835 0.297812 0.649448 O\n0.529165 0.202188 0.149448 O\n0.970835 0.702188 0.350552 O\n0.970835 0.202188 0.149448 O\n0.529165 0.702188 0.350552 O\n0.470835 0.797812 0.850552 O\n0.029165 0.297812 0.649448 O\n",
"nsites": 28,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Cs-Mo-O",
"density": 4.13876427150639,
"density_atomic": 0.04097948568494425,
"volume": 683.2687021810799,
"volume_molar": 14.695501076560651,
"formula_full": "Cs8 Mo4 O16",
"formula_reduced": "Cs2MoO4",
"formula_anonymous": "AB2C4",
"energy": -191.52356091,
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"updated_at": "2021-11-28T01:38:47.730000Z",
"spacegroup": 62
},
{
"id": "mp-676024",
"created_at": "2022-09-04T14:48:16.351273Z",
"structure_string": "Li27 Sb10\n1.0\n11.574613 3.970505 0.000000\n-11.574613 3.970505 0.000000\n0.000000 2.549345 7.534937\nLi Sb\n27 10\ndirect\n0.418364 0.818331 0.643674 Li\n0.800189 0.199811 0.500000 Li\n0.581636 0.181669 0.356326 Li\n0.025603 0.213699 0.617032 Li\n0.933127 0.342812 0.113643 Li\n0.181669 0.581636 0.356326 Li\n0.398280 0.601720 0.500000 Li\n0.645658 0.645658 0.616966 Li\n0.213699 0.025603 0.617032 Li\n0.512477 0.722937 0.118580 Li\n0.786301 0.974397 0.382968 Li\n0.066873 0.657188 0.886357 Li\n0.818331 0.418364 0.643674 Li\n0.657188 0.066873 0.886357 Li\n0.899489 0.100511 0.000000 Li\n0.117533 0.117533 0.144708 Li\n0.601720 0.398280 0.500000 Li\n0.354342 0.354342 0.383034 Li\n0.199811 0.800189 0.500000 Li\n0.277063 0.487523 0.881420 Li\n0.500000 0.500000 0.000000 Li\n0.722937 0.512477 0.118580 Li\n0.974397 0.786301 0.382968 Li\n0.100511 0.899489 0.000000 Li\n0.342812 0.933127 0.113643 Li\n0.882467 0.882467 0.855292 Li\n0.487523 0.277063 0.881420 Li\n0.441187 0.048536 0.735343 Sb\n0.048536 0.441187 0.735343 Sb\n0.951464 0.558813 0.264657 Sb\n0.651022 0.852584 0.751798 Sb\n0.558813 0.951464 0.264657 Sb\n0.260664 0.260664 0.760452 Sb\n0.147416 0.348978 0.248202 Sb\n0.852584 0.651022 0.751798 Sb\n0.739336 0.739336 0.239547 Sb\n0.348978 0.147416 0.248202 Sb\n",
"nsites": 37,
"nelements": 2,
"elements": [
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],
"chemical_system": "Li-Sb",
"density": 3.368726382805603,
"density_atomic": 0.053424427440510514,
"volume": 692.5670853693371,
"volume_molar": 11.27226074010023,
"formula_full": "Li27 Sb10",
"formula_reduced": "Li27Sb10",
"formula_anonymous": "A10B27",
"energy": -117.30236319,
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"spacegroup": 12
},
{
"id": "mp-1233107",
"created_at": "2022-09-04T14:48:16.355431Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.166315 -0.139006 0.317475\n-3.203588 5.270744 -0.317541\n0.760232 -0.438969 15.460813\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327592 0.672384 0.370642 Ba\n0.340148 0.659859 0.785078 Ba\n0.694446 0.305559 0.641866 Ba\n0.633811 0.366205 0.915954 Ba\n0.277133 0.722901 0.033146 Ba\n0.719734 0.280241 0.235189 Ba\n0.468707 0.531258 0.161488 Mg\n0.992904 0.007115 0.815913 Nb\n0.023848 0.976125 0.178831 Nb\n0.989441 0.010571 0.002007 Ir\n0.693098 0.306881 0.436340 Cl\n0.334578 0.665434 0.580192 Cl\n0.149818 0.313323 0.919403 O\n0.319860 0.181084 0.753686 O\n0.200405 0.316679 0.251895 O\n0.818939 0.680161 0.753684 O\n0.833881 0.166141 0.769462 O\n0.798594 0.683206 0.080930 O\n0.183954 0.815995 0.225769 O\n0.316803 0.201373 0.080936 O\n0.849680 0.150345 0.100052 O\n0.686694 0.850220 0.919402 O\n0.683288 0.799578 0.251893 O\n0.141810 0.858195 0.901421 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
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"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
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"energy": -171.38639649,
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"spacegroup": 8
},
{
"id": "mp-756873",
"created_at": "2022-09-04T14:48:16.382493Z",
"structure_string": "Li4 Cr2 O8\n1.0\n5.193492 0.000000 0.000000\n-2.154606 -4.826986 0.000000\n-2.554377 0.071266 -7.340760\nLi Cr O\n4 2 8\ndirect\n0.768825 0.283683 0.178231 Li\n0.980421 0.741335 0.466448 Li\n0.059098 0.276697 0.564518 Li\n0.199443 0.237369 0.978725 Li\n0.405897 0.717644 0.248295 Cr\n0.596247 0.277251 0.747992 Cr\n0.258730 0.875022 0.072454 O\n0.502016 0.487389 0.184629 O\n0.715472 0.960805 0.377722 O\n0.147571 0.543816 0.355526 O\n0.824369 0.458039 0.627858 O\n0.321691 0.019486 0.617000 O\n0.425049 0.450598 0.796542 O\n0.793073 0.180067 0.944360 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 2.343853498708222,
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"volume": 184.02487507933517,
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"formula_full": "Li4 Cr2 O8",
"formula_reduced": "Li2CrO4",
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"energy": -94.77590058,
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"spacegroup": 1
},
{
"id": "mp-753239",
"created_at": "2022-09-04T14:48:16.421198Z",
"structure_string": "Li2 Sn2 P2 H2 O10\n1.0\n5.925812 -0.108485 0.093093\n-2.437245 7.757407 0.206424\n-0.667920 -1.982073 4.731439\nLi Sn P H O\n2 2 2 2 10\ndirect\n0.399116 0.824072 0.749908 Li\n0.600884 0.175928 0.250092 Li\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.354629 0.220263 0.649675 P\n0.645371 0.779737 0.350325 P\n0.047911 0.300209 0.372323 H\n0.952089 0.699791 0.627677 H\n0.065148 0.760681 0.819913 O\n0.216485 0.352911 0.677270 O\n0.376337 0.691396 0.356729 O\n0.240872 0.049644 0.362733 O\n0.336107 0.135947 0.889735 O\n0.663893 0.864053 0.110265 O\n0.759128 0.950356 0.637267 O\n0.623663 0.308604 0.643271 O\n0.783515 0.647089 0.322730 O\n0.934852 0.239319 0.180087 O\n",
"nsites": 18,
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"elements": [
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"P",
"H",
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"density_atomic": 0.08195984301718474,
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"volume_molar": 7.3476723945619575,
"formula_full": "Li2 Sn2 P2 H2 O10",
"formula_reduced": "LiSnPHO5",
"formula_anonymous": "ABCDE5",
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{
"id": "mp-567332",
"created_at": "2022-09-04T14:48:16.425589Z",
"structure_string": "Ce2\n1.0\n1.662110 2.885654 0.000000\n-1.662110 2.885654 0.000000\n0.000000 1.927672 5.439661\nCe\n2\ndirect\n0.744639 0.744639 0.249505 Ce\n0.255361 0.255361 0.750495 Ce\n",
"nsites": 2,
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"formula_full": "Ce2",
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{
"id": "mp-569531",
"created_at": "2022-09-04T14:48:15.283504Z",
"structure_string": "Rb8 Cu4 Br12\n1.0\n4.461074 0.000000 0.000000\n0.000000 13.330823 0.000000\n0.000000 0.000000 13.822458\nRb Cu Br\n8 4 12\ndirect\n0.750000 0.987254 0.824294 Rb\n0.250000 0.012746 0.175706 Rb\n0.750000 0.826293 0.476186 Rb\n0.250000 0.173707 0.523814 Rb\n0.750000 0.487254 0.675706 Rb\n0.250000 0.673707 0.976186 Rb\n0.750000 0.326293 0.023814 Rb\n0.250000 0.512746 0.324294 Rb\n0.250000 0.755423 0.689477 Cu\n0.250000 0.255423 0.810523 Cu\n0.750000 0.244577 0.310523 Cu\n0.750000 0.744577 0.189477 Cu\n0.750000 0.226652 0.720336 Br\n0.250000 0.273348 0.220336 Br\n0.250000 0.433766 0.860502 Br\n0.750000 0.362350 0.447650 Br\n0.250000 0.773348 0.279664 Br\n0.750000 0.566234 0.139498 Br\n0.750000 0.066234 0.360502 Br\n0.250000 0.933766 0.639498 Br\n0.750000 0.726652 0.779664 Br\n0.250000 0.137650 0.947650 Br\n0.750000 0.862350 0.052350 Br\n0.250000 0.637650 0.552350 Br\n",
"nsites": 24,
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"volume": 822.0186452941442,
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"formula_full": "Rb8 Cu4 Br12",
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},
{
"id": "mp-1175328",
"created_at": "2022-09-04T14:48:15.289555Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.222367 0.000000 0.000000\n2.021114 5.669781 0.000000\n2.024409 1.230945 7.419721\nLi Mn O\n7 5 12\ndirect\n0.494915 0.172871 0.838787 Li\n0.500000 0.000000 0.500000 Li\n0.505085 0.827129 0.161213 Li\n0.495783 0.658062 0.838524 Li\n0.500000 0.500000 0.500000 Li\n0.504217 0.341938 0.161476 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.998680 0.168749 0.328767 Mn\n0.001320 0.831251 0.671233 Mn\n0.994142 0.662096 0.329332 Mn\n0.005858 0.337904 0.670668 Mn\n0.771541 0.316622 0.906894 O\n0.783823 0.157135 0.580725 O\n0.759751 0.984704 0.236825 O\n0.787112 0.850837 0.913596 O\n0.764390 0.653892 0.572687 O\n0.774009 0.488476 0.258123 O\n0.240249 0.015296 0.763175 O\n0.216177 0.842865 0.419275 O\n0.228459 0.683378 0.093106 O\n0.225991 0.511524 0.741877 O\n0.235610 0.346108 0.427313 O\n0.212888 0.149163 0.086404 O\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 3.8945988257143838,
"density_atomic": 0.10924208839179199,
"volume": 219.69554366193591,
"volume_molar": 5.512656201153766,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
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{
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"structure_string": "Mn8 O13 F3\n1.0\n4.495611 0.000000 0.000000\n0.050452 4.971158 0.000000\n0.431867 0.081690 11.045360\nMn O F\n8 13 3\ndirect\n0.017689 0.246892 0.433445 Mn\n0.011968 0.744140 0.083524 Mn\n0.981734 0.751449 0.565409 Mn\n0.009514 0.265480 0.926000 Mn\n0.497397 0.746223 0.826526 Mn\n0.510514 0.235182 0.677682 Mn\n0.491201 0.244627 0.167432 Mn\n0.493588 0.762943 0.324769 Mn\n0.228286 0.077396 0.054370 O\n0.233047 0.579504 0.443935 O\n0.228426 0.070365 0.555750 O\n0.226184 0.582650 0.944207 O\n0.276137 0.578374 0.195144 O\n0.269076 0.086209 0.307256 O\n0.263662 0.079019 0.805541 O\n0.732634 0.923368 0.194678 O\n0.730256 0.912567 0.692218 O\n0.725221 0.416063 0.804823 O\n0.773798 0.928133 0.443822 O\n0.770274 0.427452 0.056421 O\n0.762246 0.419554 0.554409 O\n0.248105 0.567423 0.683797 F\n0.745584 0.421478 0.311412 F\n0.773462 0.933505 0.947432 F\n",
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"elements": [
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"density": 4.739132530422796,
"density_atomic": 0.09722659455761094,
"volume": 246.84604155068874,
"volume_molar": 6.1939233677794014,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.18854616,
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"updated_at": "2021-11-28T01:38:29.318000Z",
"spacegroup": 1
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{
"id": "mp-1343204",
"created_at": "2022-09-04T14:48:15.350777Z",
"structure_string": "Ca3 Bi2 As2 O12\n1.0\n5.516604 0.000000 0.000000\n0.196167 7.200865 0.000000\n0.209354 1.748669 7.455945\nCa Bi As O\n3 2 2 12\ndirect\n0.763511 0.083612 0.697383 Ca\n0.765513 0.716105 0.089687 Ca\n0.260325 0.284241 0.927473 Ca\n0.244410 0.397149 0.415162 Bi\n0.730109 0.593640 0.571721 Bi\n0.798558 0.203016 0.193646 As\n0.319115 0.805282 0.809784 As\n0.496183 0.341221 0.640692 O\n0.923189 0.134472 0.403742 O\n0.443201 0.587835 0.914082 O\n0.516910 0.606420 0.335018 O\n0.006653 0.804718 0.801067 O\n0.002333 0.639232 0.356571 O\n0.484367 0.232329 0.208121 O\n0.008458 0.358631 0.662924 O\n0.427441 0.969399 0.918001 O\n0.469919 0.869311 0.602038 O\n0.875874 0.055376 0.052107 O\n0.949902 0.410448 0.095776 O\n",
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"elements": [
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"Bi",
"As",
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],
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"density": 4.9338710531007575,
"density_atomic": 0.06414966995369635,
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"volume_molar": 9.387641065568724,
"formula_full": "Ca3 Bi2 As2 O12",
"formula_reduced": "Ca3Bi2(AsO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -124.72037486,
"energy_per_atom": -6.564230255789474,
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}
]
}