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{
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{
"id": "mp-560796",
"created_at": "2022-09-04T14:40:56.567127Z",
"structure_string": "La4 Mn1 Cu6 S10\n1.0\n-6.612116 0.000000 0.000000\n-0.015564 -7.305933 0.000000\n2.381673 1.002394 8.427247\nLa Mn Cu S\n4 1 6 10\ndirect\n0.722509 0.926048 0.825957 La\n0.060198 0.410334 0.753105 La\n0.939802 0.589666 0.246895 La\n0.277491 0.073952 0.174043 La\n0.500000 0.500000 0.500000 Mn\n0.560499 0.339267 0.946790 Cu\n0.780337 0.201456 0.342266 Cu\n0.219663 0.798544 0.657734 Cu\n0.439501 0.660733 0.053210 Cu\n0.664713 0.900567 0.426074 Cu\n0.335287 0.099433 0.573926 Cu\n0.131012 0.298611 0.426179 S\n0.529327 0.413858 0.218078 S\n0.868988 0.701389 0.573821 S\n0.912933 0.269561 0.000824 S\n0.319387 0.092729 0.833168 S\n0.684080 0.192122 0.581600 S\n0.315920 0.807878 0.418400 S\n0.087067 0.730439 0.999176 S\n0.470673 0.586142 0.781922 S\n0.680613 0.907271 0.166832 S\n",
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},
{
"id": "mp-7646",
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"structure_string": "Cs4 Pr2 O6\n1.0\n3.901410 -5.944182 0.000000\n3.901410 5.944182 0.000000\n0.000000 0.000000 6.729709\nCs Pr O\n4 2 6\ndirect\n0.801695 0.474873 0.223287 Cs\n0.474873 0.801695 0.223287 Cs\n0.198305 0.525127 0.723287 Cs\n0.525127 0.198305 0.723287 Cs\n0.903429 0.903429 0.766558 Pr\n0.096571 0.096571 0.266558 Pr\n0.371674 0.371674 0.352877 O\n0.628326 0.628326 0.852877 O\n0.149079 0.901390 0.000995 O\n0.850921 0.098610 0.500995 O\n0.901390 0.149079 0.000995 O\n0.098610 0.850921 0.500995 O\n",
"nsites": 12,
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"elements": [
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"volume": 312.1332051782869,
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"formula_full": "Cs4 Pr2 O6",
"formula_reduced": "Cs2PrO3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:34:58.431000Z",
"spacegroup": 36
},
{
"id": "mp-12559",
"created_at": "2022-09-04T14:40:56.586975Z",
"structure_string": "Mn1 As1 Pd2\n1.0\n0.000000 3.149684 3.149684\n3.149684 0.000000 3.149684\n3.149684 3.149684 0.000000\nMn As Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 As\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"elements": [
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"density": 9.106087172597913,
"density_atomic": 0.06400723145793272,
"volume": 62.4929388272153,
"volume_molar": 9.408531853088997,
"formula_full": "Mn1 As1 Pd2",
"formula_reduced": "MnAsPd2",
"formula_anonymous": "ABC2",
"energy": -25.14542708,
"energy_per_atom": -6.28635677,
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"updated_at": "2021-11-28T01:35:01.908000Z",
"spacegroup": 225
},
{
"id": "mp-1518125",
"created_at": "2022-09-04T14:40:56.591586Z",
"structure_string": "Na1 Ca1 Zr1 Nb1 O6\n1.0\n0.000000 -4.090086 -4.090086\n4.090086 0.000000 -4.090086\n4.090086 -4.090086 0.000000\nNa Ca Zr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Nb\n0.755467 0.244533 0.244533 O\n0.244533 0.755467 0.755467 O\n0.755467 0.244533 0.755467 O\n0.244533 0.755467 0.244533 O\n0.755467 0.755467 0.244533 O\n0.244533 0.244533 0.755467 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ca-Na-Nb-O-Zr",
"density": 4.1644932654488365,
"density_atomic": 0.07307564965669247,
"volume": 136.84448988109915,
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"formula_full": "Na1 Ca1 Zr1 Nb1 O6",
"formula_reduced": "NaCaZrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.2781832,
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"updated_at": "2021-11-28T01:34:58.449000Z",
"spacegroup": 216
},
{
"id": "mp-725561",
"created_at": "2022-09-04T14:40:56.602936Z",
"structure_string": "Sr2 La14 Mg4 Ga12 O45\n1.0\n5.579242 0.000000 0.000000\n-2.743247 4.861519 0.000000\n-0.188094 -3.048023 36.477230\nSr La Mg Ga O\n2 14 4 12 45\ndirect\n0.157715 0.627542 0.903440 Sr\n0.028657 0.125138 0.777053 Sr\n0.688937 0.861445 0.970936 La\n0.562722 0.364271 0.845558 La\n0.957086 0.655550 0.651819 La\n0.440116 0.862015 0.719652 La\n0.790338 0.130323 0.530721 La\n0.347953 0.376619 0.595244 La\n0.664142 0.629562 0.405297 La\n0.210990 0.870291 0.469610 La\n0.538963 0.129495 0.280438 La\n0.085419 0.370106 0.344858 La\n0.414916 0.630301 0.154990 La\n0.960273 0.869859 0.219946 La\n0.292010 0.127664 0.031235 La\n0.834290 0.368259 0.096240 La\n0.024909 0.510270 0.004198 Mg\n0.894926 0.009689 0.879106 Mg\n0.767740 0.508241 0.753777 Mg\n0.148342 0.231411 0.685485 Mg\n0.402226 0.233213 0.934503 Ga\n0.631912 0.001860 0.625128 Ga\n0.273650 0.731008 0.809163 Ga\n0.937380 0.249906 0.437679 Ga\n0.500284 0.500169 0.499961 Ga\n0.374755 0.999746 0.375066 Ga\n0.066070 0.752195 0.561726 Ga\n0.686904 0.249792 0.187952 Ga\n0.249851 0.499805 0.250004 Ga\n0.563056 0.749809 0.061493 Ga\n0.126978 0.001009 0.125104 Ga\n0.812250 0.749937 0.312579 Ga\n0.284067 0.916864 0.975649 O\n0.605746 0.103338 0.903037 O\n0.157878 0.409258 0.849124 O\n0.302209 0.412492 0.972638 O\n0.476227 0.601866 0.777281 O\n0.616848 0.595487 0.898005 O\n0.064281 0.069412 0.920417 O\n0.014493 0.895767 0.722941 O\n0.184588 0.918205 0.846728 O\n0.356195 0.091710 0.651538 O\n0.488333 0.091339 0.771784 O\n0.412366 0.913138 0.584668 O\n0.933428 0.569920 0.795638 O\n0.894444 0.410990 0.600062 O\n0.044991 0.430811 0.720633 O\n0.220262 0.584131 0.526644 O\n0.385941 0.599431 0.649061 O\n0.291336 0.416451 0.458422 O\n0.817149 0.078612 0.665064 O\n0.759806 0.905668 0.476145 O\n0.916616 0.923827 0.596877 O\n0.094210 0.082761 0.402179 O\n0.243467 0.095547 0.523658 O\n0.165498 0.916023 0.333522 O\n0.710190 0.584639 0.541327 O\n0.634043 0.404449 0.350918 O\n0.781330 0.417092 0.472970 O\n0.969436 0.582898 0.277164 O\n0.115926 0.595477 0.399082 O\n0.040940 0.416202 0.208417 O\n0.585119 0.084220 0.416388 O\n0.509780 0.904378 0.226065 O\n0.655732 0.917050 0.347849 O\n0.845598 0.083398 0.152154 O\n0.991006 0.095757 0.274114 O\n0.907995 0.913276 0.082949 O\n0.459587 0.583960 0.291477 O\n0.388234 0.402309 0.101247 O\n0.530952 0.417131 0.223006 O\n0.714637 0.585384 0.023973 O\n0.866876 0.598090 0.149393 O\n0.335754 0.084120 0.166868 O\n0.406881 0.919614 0.098095 O\n0.732067 0.100411 0.021325 O\n0.213028 0.585601 0.044794 O\n",
"nsites": 77,
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"elements": [
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"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.333696950808076,
"density_atomic": 0.07782545829813754,
"volume": 989.3934669170166,
"volume_molar": 7.738008733504776,
"formula_full": "Sr2 La14 Mg4 Ga12 O45",
"formula_reduced": "Sr2La14Mg4(Ga4O15)3",
"formula_anonymous": "A2B4C12D14E45",
"energy": -551.50706609,
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"updated_at": "2021-11-28T01:35:24.485000Z",
"spacegroup": 1
},
{
"id": "mp-757035",
"created_at": "2022-09-04T14:40:56.632503Z",
"structure_string": "Li10 Fe2 P6 O22\n1.0\n5.365019 0.000000 0.000000\n0.683498 8.498208 0.000000\n0.217566 0.955425 9.569906\nLi Fe P O\n10 2 6 22\ndirect\n0.779643 0.670295 0.656704 Li\n0.709772 0.375934 0.167735 Li\n0.673873 0.614366 0.319419 Li\n0.827787 0.383819 0.844695 Li\n0.496939 0.996735 0.155887 Li\n0.503061 0.003265 0.844113 Li\n0.172213 0.616181 0.155305 Li\n0.326127 0.385634 0.680581 Li\n0.290228 0.624066 0.832265 Li\n0.220357 0.329705 0.343296 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.965434 0.043453 0.686392 P\n0.783384 0.703382 0.984679 P\n0.729293 0.326889 0.523532 P\n0.270707 0.673111 0.476468 P\n0.216616 0.296618 0.015321 P\n0.034566 0.956547 0.313608 P\n0.055025 0.745503 0.940118 O\n0.950055 0.189685 0.564747 O\n0.875670 0.118832 0.820372 O\n0.796517 0.599249 0.127484 O\n0.819735 0.400776 0.382358 O\n0.758818 0.016323 0.313630 O\n0.773268 0.928184 0.655706 O\n0.706178 0.433353 0.643761 O\n0.662987 0.618550 0.870585 O\n0.639641 0.866251 0.006662 O\n0.520681 0.751458 0.481892 O\n0.479319 0.248542 0.518108 O\n0.360359 0.133749 0.993338 O\n0.337013 0.381450 0.129415 O\n0.293822 0.566647 0.356239 O\n0.226732 0.071816 0.344294 O\n0.241182 0.983677 0.686370 O\n0.180265 0.599224 0.617642 O\n0.203483 0.400751 0.872516 O\n0.124330 0.881168 0.179628 O\n0.049945 0.810315 0.435253 O\n0.944975 0.254497 0.059882 O\n",
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"formula_full": "Li10 Fe2 P6 O22",
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{
"id": "mp-1518420",
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"structure_string": "Ca1 Eu1 V4 O12\n1.0\n5.329473 0.000000 -0.000000\n0.000000 5.329473 0.000000\n-0.000000 0.000000 7.540654\nCa Eu V O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 -0.000000 0.500000 Eu\n0.000000 0.500000 0.751417 V\n-0.000000 0.500000 0.248583 V\n0.500000 0.000000 0.751417 V\n0.500000 -0.000000 0.248583 V\n0.249569 0.249569 0.250131 O\n0.249569 0.249569 0.749869 O\n0.750431 0.750431 0.749869 O\n0.750431 0.750431 0.250131 O\n0.750431 0.249569 0.749869 O\n0.750431 0.249569 0.250131 O\n0.249569 0.750431 0.749869 O\n0.249569 0.750431 0.250131 O\n0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ca1 Eu1 V4 O12",
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{
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"created_at": "2022-09-04T14:40:56.649551Z",
"structure_string": "Be2 Ga4 O8\n1.0\n3.033954 0.000000 0.000000\n0.000000 7.784475 0.000000\n0.000000 3.828495 6.861183\nBe Ga O\n2 4 8\ndirect\n0.750000 0.824840 0.769203 Be\n0.250000 0.175160 0.230797 Be\n0.750000 0.790761 0.403544 Ga\n0.750000 0.409589 0.839972 Ga\n0.250000 0.209239 0.596456 Ga\n0.250000 0.590411 0.160028 Ga\n0.750000 0.677597 0.672554 O\n0.250000 0.322403 0.327446 O\n0.750000 0.300933 0.669819 O\n0.750000 0.676123 0.009838 O\n0.750000 0.058423 0.283720 O\n0.250000 0.699067 0.330181 O\n0.250000 0.323877 0.990162 O\n0.250000 0.941577 0.716280 O\n",
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"formula_full": "Be2 Ga4 O8",
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{
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"structure_string": "Ag1 Bi1 Te2\n1.0\n7.152074 -2.218817 0.000000\n7.152074 2.218817 0.000000\n6.463722 0.000000 3.780954\nAg Bi Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Bi\n0.255844 0.255844 0.255844 Te\n0.744156 0.744156 0.744156 Te\n",
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{
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},
{
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"structure_string": "K6 Ba2 P2 C2 O14\n1.0\n7.852024 0.000000 0.000000\n0.000000 5.819131 0.000000\n0.000000 0.221146 10.241930\nK Ba P C O\n6 2 2 2 14\ndirect\n0.250000 0.761185 0.915629 K\n0.007322 0.251782 0.746261 K\n0.492678 0.251782 0.746261 K\n0.507322 0.748218 0.253739 K\n0.992678 0.748218 0.253739 K\n0.750000 0.238815 0.084371 K\n0.750000 0.767153 0.627000 Ba\n0.250000 0.232847 0.373000 Ba\n0.250000 0.701416 0.594365 P\n0.750000 0.298584 0.405635 P\n0.750000 0.737670 0.940382 C\n0.250000 0.262330 0.059618 C\n0.250000 0.277705 0.932239 O\n0.750000 0.939276 0.881846 O\n0.750000 0.550946 0.871427 O\n0.088298 0.785901 0.667900 O\n0.411702 0.785901 0.667900 O\n0.250000 0.432719 0.595503 O\n0.750000 0.212190 0.552012 O\n0.250000 0.787810 0.447988 O\n0.750000 0.567281 0.404497 O\n0.588298 0.214099 0.332100 O\n0.911702 0.214099 0.332100 O\n0.250000 0.449054 0.128573 O\n0.250000 0.060724 0.118154 O\n0.750000 0.722295 0.067761 O\n",
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}