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{
"id": "mp-644506",
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"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-2.828989 3.464168 5.211721\n2.828989 -3.464168 5.211721\n2.828989 3.464168 -5.211721\nNa Al H C O\n2 2 4 2 10\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.232380 0.279236 0.953144 H\n0.173908 0.720764 0.453144 H\n0.767620 0.720764 0.046856 H\n0.826092 0.279236 0.546856 H\n0.748675 0.498675 0.250000 C\n0.251325 0.501325 0.750000 C\n0.870159 0.620159 0.250000 O\n0.129841 0.379841 0.750000 O\n0.685165 0.636137 0.450972 O\n0.314835 0.363863 0.549028 O\n0.314835 0.765807 0.950972 O\n0.685165 0.234193 0.049028 O\n0.295879 0.224825 0.071053 O\n0.346228 0.775175 0.571053 O\n0.704121 0.775175 0.928947 O\n0.653772 0.224825 0.428947 O\n",
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{
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"formula_full": "N4 Cl4 O4",
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{
"id": "mp-19384",
"created_at": "2022-09-04T14:39:17.190538Z",
"structure_string": "Ni2 As4 O12\n1.0\n-2.422768 4.196358 0.000000\n0.000000 0.000000 9.041080\n4.845536 0.000000 0.000000\nNi As O\n2 4 12\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.250000 0.333333 As\n0.666667 0.750000 0.333333 As\n0.333333 0.250000 0.666667 As\n0.333333 0.750000 0.666667 As\n0.362097 0.363660 0.362097 O\n0.362097 0.863660 0.362097 O\n0.000000 0.363660 0.637903 O\n0.000000 0.863660 0.637903 O\n0.637903 0.363660 0.000000 O\n0.637903 0.863660 0.000000 O\n0.000000 0.136340 0.362097 O\n0.000000 0.636340 0.362097 O\n0.362097 0.136340 0.000000 O\n0.362097 0.636340 0.000000 O\n0.637903 0.136340 0.637903 O\n0.637903 0.636340 0.637903 O\n",
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"formula_full": "Ni2 As4 O12",
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{
"id": "mp-1267366",
"created_at": "2022-09-04T14:39:33.015352Z",
"structure_string": "Mg2 Co2 Si2 O10\n1.0\n3.512990 0.070594 -4.195108\n3.149873 -6.024490 0.020813\n0.167848 0.103959 -8.345951\nMg Co Si O\n2 2 2 10\ndirect\n0.386574 0.254750 0.739882 Mg\n0.611945 0.716672 0.251703 Mg\n0.499362 0.485485 0.995867 Co\n0.499142 0.985477 0.995589 Co\n0.551101 0.230906 0.317929 Si\n0.447067 0.740020 0.673508 Si\n0.523180 0.033849 0.229312 O\n0.690728 0.391868 0.139859 O\n0.472925 0.937990 0.762633 O\n0.307623 0.579500 0.852122 O\n0.897213 0.590956 0.337500 O\n0.126558 0.829769 0.676031 O\n0.101805 0.379482 0.654071 O\n0.872033 0.139813 0.314989 O\n0.456673 0.745402 0.094320 O\n0.542802 0.225188 0.896698 O\n",
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"formula_full": "Mg2 Co2 Si2 O10",
"formula_reduced": "MgCoSiO5",
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{
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"created_at": "2022-09-04T14:39:32.998403Z",
"structure_string": "K1 Ca1 Ce1 Mn1 O6\n1.0\n0.000000 -4.116415 -4.116415\n4.116415 0.000000 -4.116415\n4.116415 -4.116415 0.000000\nK Ca Ce Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732651 0.267349 0.267349 O\n0.267349 0.732651 0.732651 O\n0.732651 0.267349 0.732651 O\n0.267349 0.732651 0.267349 O\n0.732651 0.732651 0.267349 O\n0.267349 0.267349 0.732651 O\n",
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"formula_full": "K1 Ca1 Ce1 Mn1 O6",
"formula_reduced": "KCaCeMnO6",
"formula_anonymous": "ABCDE6",
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{
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"structure_string": "Lu1 Al7 Fe5\n1.0\n-2.500794 4.284695 4.310561\n2.500794 -4.284695 4.310561\n2.500794 4.284695 -4.310561\nLu Al Fe\n1 7 5\ndirect\n0.005037 0.000000 0.005037 Lu\n0.660791 0.000000 0.660791 Al\n0.338087 0.000000 0.338087 Al\n0.333718 0.341765 0.991953 Al\n0.650188 0.658235 0.991953 Al\n0.775007 0.500000 0.275007 Al\n0.794771 0.290289 0.504482 Al\n0.214192 0.709711 0.504482 Al\n0.499363 0.498124 0.496209 Fe\n0.499363 0.003154 0.001239 Fe\n0.998085 0.996846 0.496209 Fe\n0.998085 0.501876 0.001239 Fe\n0.233312 0.500000 0.733312 Fe\n",
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{
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"structure_string": "V12 P8 O32\n1.0\n8.789935 0.062551 -0.046296\n-3.785068 8.549372 -0.006140\n-0.331148 -4.913523 8.367532\nV P O\n12 8 32\ndirect\n0.001529 0.268269 0.534625 V\n0.069839 0.339797 0.892298 V\n0.114519 0.188771 0.162243 V\n0.403122 0.800722 0.323616 V\n0.518856 0.892899 0.825682 V\n0.398337 0.475903 0.737581 V\n0.601663 0.524097 0.262419 V\n0.481144 0.107101 0.174318 V\n0.596878 0.199278 0.676384 V\n0.885481 0.811229 0.837757 V\n0.930161 0.660203 0.107702 V\n0.998471 0.731731 0.465375 V\n0.175651 0.684897 0.931902 P\n0.274777 0.563122 0.449914 P\n0.236260 0.063921 0.397852 P\n0.316583 0.170890 0.903761 P\n0.683417 0.829110 0.096239 P\n0.763740 0.936078 0.602148 P\n0.725223 0.436878 0.550086 P\n0.824349 0.315103 0.068098 P\n0.072176 0.883057 0.346232 O\n0.005250 0.694551 0.915967 O\n0.226535 0.709022 0.457658 O\n0.190162 0.656735 0.079938 O\n0.161323 0.506600 0.784155 O\n0.326051 0.853467 0.950730 O\n0.110171 0.380825 0.393850 O\n0.131658 0.044240 0.897971 O\n0.386401 0.625345 0.612503 O\n0.221507 0.222248 0.535135 O\n0.369025 0.534219 0.313520 O\n0.308554 0.320219 0.875505 O\n0.600495 0.943720 0.547422 O\n0.595693 0.925023 0.214272 O\n0.249057 0.084767 0.248481 O\n0.579113 0.740486 0.919044 O\n0.420887 0.259514 0.080956 O\n0.750943 0.915233 0.751519 O\n0.404307 0.074977 0.785728 O\n0.399505 0.056280 0.452578 O\n0.691446 0.679781 0.124495 O\n0.630975 0.465781 0.686480 O\n0.778493 0.777752 0.464865 O\n0.613599 0.374655 0.387497 O\n0.868342 0.955760 0.102029 O\n0.889829 0.619175 0.606150 O\n0.673949 0.146533 0.049270 O\n0.838677 0.493400 0.215845 O\n0.809838 0.343265 0.920062 O\n0.773465 0.290978 0.542341 O\n0.994750 0.305449 0.084033 O\n0.927824 0.116943 0.653768 O\n",
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{
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{
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"structure_string": "Rb10 Co4 O8\n1.0\n7.074718 -0.000488 0.081141\n2.963642 7.722333 4.419737\n0.008615 0.031503 9.717262\nRb Co O\n10 4 8\ndirect\n0.903412 0.833431 0.777292 Rb\n0.096588 0.166569 0.222708 Rb\n0.899701 0.437217 0.777483 Rb\n0.100299 0.562783 0.222517 Rb\n0.730928 0.049841 0.024071 Rb\n0.269072 0.950159 0.975929 Rb\n0.381150 0.355216 0.635724 Rb\n0.618850 0.644784 0.364276 Rb\n0.621445 0.165835 0.383490 Rb\n0.378555 0.834165 0.616510 Rb\n0.610036 0.581558 0.028590 Co\n0.389964 0.418442 0.971410 Co\n0.984985 0.791045 0.422716 Co\n0.015015 0.208955 0.577284 Co\n0.689711 0.735611 0.045084 O\n0.310289 0.264389 0.954916 O\n0.228961 0.208022 0.478845 O\n0.771039 0.791978 0.521155 O\n0.319568 0.639934 0.951635 O\n0.680432 0.360066 0.048365 O\n0.810374 0.202569 0.685979 O\n0.189626 0.797431 0.314021 O\n",
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{
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"structure_string": "Tl4 Pt4 O14\n1.0\n0.000000 5.167852 5.167852\n5.167852 0.000000 5.167852\n5.167852 5.167852 0.000000\nTl Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Tl\n0.125000 0.625000 0.625000 Tl\n0.625000 0.625000 0.125000 Tl\n0.625000 0.125000 0.625000 Tl\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.125000 0.625000 0.125000 Pt\n0.459440 0.459440 0.040560 O\n0.209440 0.209440 0.790560 O\n0.040560 0.459440 0.040560 O\n0.040560 0.459440 0.459440 O\n0.459440 0.040560 0.040560 O\n0.459440 0.040560 0.459440 O\n0.209440 0.790560 0.209440 O\n0.790560 0.209440 0.790560 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.040560 0.040560 0.459440 O\n0.790560 0.209440 0.209440 O\n0.209440 0.790560 0.790560 O\n0.790560 0.790560 0.209440 O\n",
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{
"id": "mp-780619",
"created_at": "2022-09-04T14:39:24.700456Z",
"structure_string": "Rb4 Ta4 O12\n1.0\n5.173780 0.000000 0.000000\n-0.685490 8.552424 0.000000\n-0.594581 -3.793933 8.263190\nRb Ta O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Rb\n0.914349 0.203883 0.597898 Rb\n0.500000 0.500000 0.500000 Rb\n0.085651 0.796117 0.402102 Rb\n0.528402 0.010544 0.815930 Ta\n0.000876 0.788284 0.856577 Ta\n0.999124 0.211716 0.143423 Ta\n0.471598 0.989456 0.184070 Ta\n0.262566 0.073257 0.990632 O\n0.780499 0.214197 0.958203 O\n0.406431 0.106363 0.684723 O\n0.854858 0.565265 0.771951 O\n0.287931 0.783622 0.729457 O\n0.800659 0.877781 0.708390 O\n0.199341 0.122219 0.291610 O\n0.712069 0.216378 0.270543 O\n0.145142 0.434735 0.228049 O\n0.593569 0.893637 0.315277 O\n0.219501 0.785803 0.041797 O\n0.737434 0.926743 0.009368 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"O"
],
"chemical_system": "O-Rb-Ta",
"density": 5.71170644606341,
"density_atomic": 0.054699716516777123,
"volume": 365.63260787404147,
"volume_molar": 11.00945515531681,
"formula_full": "Rb4 Ta4 O12",
"formula_reduced": "RbTaO3",
"formula_anonymous": "ABC3",
"energy": -171.40542875,
"energy_per_atom": -8.5702714375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.16142875,
"band_gap": 4.1149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.396000Z",
"spacegroup": 2
},
{
"id": "mp-1193463",
"created_at": "2022-09-04T14:39:36.365098Z",
"structure_string": "Mn8 Si2 Te2 Br4 O14\n1.0\n5.581701 -0.005783 -0.338366\n-0.007003 6.575346 -0.003380\n0.033793 -0.006740 13.193908\nMn Si Te Br O\n8 2 2 4 14\ndirect\n0.148866 0.751378 0.336501 Mn\n0.851131 0.248621 0.663498 Mn\n0.354071 0.504728 0.633385 Mn\n0.645923 0.495275 0.366611 Mn\n0.959280 0.250182 0.176447 Mn\n0.040746 0.749816 0.823566 Mn\n0.645999 0.002870 0.367501 Mn\n0.353995 0.997128 0.632498 Mn\n0.156267 0.250492 0.438835 Si\n0.843729 0.749506 0.561163 Si\n0.706351 0.749218 0.156549 Te\n0.293648 0.250782 0.843450 Te\n0.426506 0.249999 0.179018 Br\n0.573509 0.750011 0.820981 Br\n0.850517 0.250042 0.982429 Br\n0.149489 0.749959 0.017578 Br\n0.491589 0.749499 0.267088 O\n0.508404 0.250501 0.732908 O\n0.154175 0.250528 0.565484 O\n0.845819 0.749468 0.434514 O\n0.879315 0.249480 0.387663 O\n0.120685 0.750519 0.612331 O\n0.294175 0.038558 0.408686 O\n0.705853 0.537790 0.591666 O\n0.705822 0.961441 0.591312 O\n0.294144 0.462209 0.408334 O\n0.896773 0.952821 0.228510 O\n0.102842 0.452581 0.770868 O\n0.103222 0.047178 0.771492 O\n0.897155 0.547421 0.229133 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Mn",
"Si",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Mn-O-Si-Te",
"density": 4.438334049765421,
"density_atomic": 0.06194350923744473,
"volume": 484.31224464540117,
"volume_molar": 9.721988363487206,
"formula_full": "Mn8 Si2 Te2 Br4 O14",
"formula_reduced": "Mn4SiTeBr2O7",
"formula_anonymous": "ABC2D4E7",
"energy": -228.7537451,
"energy_per_atom": -7.625124836666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.6557451,
"band_gap": 2.6949,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0033232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.397000Z",
"spacegroup": 11
}
]
}