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{
"id": "mp-26853",
"created_at": "2022-09-04T14:46:56.741997Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.263007 0.000000 0.000000\n0.000000 6.958848 0.000000\n0.000000 3.223135 8.173698\nLi Cr P O\n4 4 8 28\ndirect\n0.951612 0.869636 0.843264 Li\n0.048388 0.130364 0.156736 Li\n0.548388 0.369636 0.343264 Li\n0.451612 0.630364 0.656736 Li\n0.419985 0.120708 0.113697 Cr\n0.919985 0.379292 0.386303 Cr\n0.080015 0.620708 0.613697 Cr\n0.580015 0.879292 0.886303 Cr\n0.229873 0.685233 0.256784 P\n0.770127 0.314767 0.743216 P\n0.270127 0.185233 0.756784 P\n0.764222 0.431148 0.035625 P\n0.735778 0.931148 0.535625 P\n0.235778 0.568852 0.964375 P\n0.264222 0.068852 0.464375 P\n0.729873 0.814767 0.243216 P\n0.738638 0.576340 0.308111 O\n0.102501 0.175859 0.405607 O\n0.249218 0.331336 0.040917 O\n0.400991 0.134360 0.336219 O\n0.599009 0.865640 0.663781 O\n0.750782 0.668664 0.959083 O\n0.897499 0.824141 0.594393 O\n0.397499 0.675859 0.905607 O\n0.250782 0.831336 0.540917 O\n0.659094 0.859219 0.398066 O\n0.099009 0.634360 0.836219 O\n0.881438 0.930154 0.178931 O\n0.238638 0.923660 0.191889 O\n0.582426 0.891056 0.120323 O\n0.082426 0.608944 0.379677 O\n0.749218 0.168664 0.459083 O\n0.618562 0.430154 0.678931 O\n0.261362 0.423660 0.691889 O\n0.840906 0.359219 0.898066 O\n0.381438 0.569846 0.321069 O\n0.159094 0.640781 0.101934 O\n0.917574 0.391056 0.620323 O\n0.417574 0.108944 0.879677 O\n0.761362 0.076340 0.808111 O\n0.118562 0.069846 0.821069 O\n0.900991 0.365640 0.163781 O\n0.340906 0.140781 0.601934 O\n0.602501 0.324141 0.094393 O\n",
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"formula_full": "Li4 Cr4 P8 O28",
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{
"id": "mp-1224049",
"created_at": "2022-09-04T14:46:56.745918Z",
"structure_string": "K6 H2 Se4 O16\n1.0\n3.011338 7.660968 0.000000\n-3.011338 7.660968 0.000000\n0.000000 2.408538 10.091431\nK H Se O\n6 2 4 16\ndirect\n0.931789 0.460590 0.847899 K\n0.460590 0.931789 0.347899 K\n0.069770 0.540059 0.151836 K\n0.540059 0.069770 0.651836 K\n0.758011 0.239108 0.250501 K\n0.239108 0.758011 0.750501 K\n0.023409 0.975454 0.009404 H\n0.975454 0.023409 0.509404 H\n0.347892 0.887881 0.038353 Se\n0.887881 0.347892 0.538353 Se\n0.654532 0.115605 0.960410 Se\n0.115605 0.654532 0.460410 Se\n0.167238 0.148433 0.101596 O\n0.148433 0.167238 0.601596 O\n0.829249 0.852961 0.898965 O\n0.852961 0.829249 0.398965 O\n0.590281 0.664247 0.118084 O\n0.664247 0.590281 0.618084 O\n0.406078 0.334763 0.882256 O\n0.334763 0.406078 0.382256 O\n0.179111 0.824420 0.064384 O\n0.824420 0.179111 0.564384 O\n0.822598 0.172280 0.937502 O\n0.172280 0.822598 0.437502 O\n0.404302 0.903004 0.875104 O\n0.903004 0.404302 0.375104 O\n0.593768 0.096568 0.124107 O\n0.096568 0.593768 0.624107 O\n",
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"elements": [
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],
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"formula_full": "K6 H2 Se4 O16",
"formula_reduced": "K3H(SeO4)2",
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"spacegroup": 9
},
{
"id": "mp-1102354",
"created_at": "2022-09-04T14:46:56.747583Z",
"structure_string": "Th4 Tc8\n1.0\n2.636591 -4.566710 0.000000\n2.636591 4.566710 0.000000\n0.000000 0.000000 9.771347\nTh Tc\n4 8\ndirect\n0.333333 0.666667 0.435407 Th\n0.666667 0.333333 0.564593 Th\n0.666667 0.333333 0.935407 Th\n0.333333 0.666667 0.064593 Th\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.830386 0.169614 0.250000 Tc\n0.830386 0.660772 0.250000 Tc\n0.339228 0.169614 0.250000 Tc\n0.169614 0.830386 0.750000 Tc\n0.169614 0.339228 0.750000 Tc\n0.660772 0.830386 0.750000 Tc\n",
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"volume": 235.30471556105164,
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"formula_full": "Th4 Tc8",
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"updated_at": "2021-11-28T01:37:47.197000Z",
"spacegroup": 194
},
{
"id": "mp-1207483",
"created_at": "2022-09-04T14:46:56.749527Z",
"structure_string": "Zr3 Fe1 F6\n1.0\n-3.200819 -5.531077 -0.161661\n-3.502541 5.706990 0.088386\n-0.178445 -0.399697 -12.691547\nZr Fe F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Fe\n0.910533 0.218672 0.909380 F\n0.089467 0.781328 0.090620 F\n0.925270 0.996556 0.652335 F\n0.074730 0.003444 0.347665 F\n0.690926 0.785911 0.912988 F\n0.309074 0.214089 0.087012 F\n",
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"volume": 477.2913362618517,
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"formula_full": "Zr3 Fe1 F6",
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"formula_anonymous": "AB3C6",
"energy": -62.83520686,
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"spacegroup": 12
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{
"id": "mp-1080364",
"created_at": "2022-09-04T14:46:56.753500Z",
"structure_string": "Ce8 Se16\n1.0\n7.609486 0.000000 0.000000\n0.000000 13.575751 0.000000\n0.000000 0.000000 15.532657\nCe Se\n8 16\ndirect\n0.705553 0.660254 0.403957 Ce\n0.294447 0.660254 0.596043 Ce\n0.705553 0.339746 0.596043 Ce\n0.294447 0.339746 0.403957 Ce\n0.794447 0.839746 0.096043 Ce\n0.205553 0.839746 0.903957 Ce\n0.794447 0.160254 0.903957 Ce\n0.205553 0.160254 0.096043 Ce\n0.500000 0.779664 0.500000 Se\n0.500000 0.220336 0.500000 Se\n0.000000 0.720336 0.000000 Se\n0.000000 0.279664 0.000000 Se\n0.500000 0.500000 0.373940 Se\n0.500000 0.500000 0.626060 Se\n0.000000 0.000000 0.126060 Se\n0.000000 0.000000 0.873940 Se\n0.000000 0.631641 0.500000 Se\n0.000000 0.368359 0.500000 Se\n0.500000 0.868359 0.000000 Se\n0.500000 0.131641 0.000000 Se\n0.750000 0.750000 0.250000 Se\n0.250000 0.750000 0.750000 Se\n0.750000 0.250000 0.750000 Se\n0.250000 0.250000 0.250000 Se\n",
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"formula_full": "Ce8 Se16",
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"spacegroup": 48
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{
"id": "mp-1291543",
"created_at": "2022-09-04T14:46:56.762014Z",
"structure_string": "Ca6 Co4 O12\n1.0\n6.334560 0.026336 -0.251360\n-0.268819 6.316083 -0.253482\n0.031639 0.031620 6.367188\nCa Co O\n6 4 12\ndirect\n0.616896 0.883224 0.250060 Ca\n0.246624 0.615856 0.885603 Ca\n0.885198 0.251327 0.614358 Ca\n0.383478 0.117195 0.748478 Ca\n0.115329 0.747267 0.386073 Ca\n0.751983 0.384621 0.114737 Ca\n0.501268 0.501230 0.501228 Co\n0.742234 0.753586 0.750011 Co\n0.001245 0.001202 0.001290 Co\n0.255203 0.243910 0.246867 Co\n0.785223 0.581187 0.451730 O\n0.585309 0.457126 0.786581 O\n0.454697 0.787866 0.580811 O\n0.043832 0.914686 0.715676 O\n0.919763 0.715729 0.048187 O\n0.713148 0.042859 0.917590 O\n0.216059 0.418508 0.547984 O\n0.414424 0.542488 0.214605 O\n0.544480 0.213287 0.419054 O\n0.955888 0.084924 0.285543 O\n0.287939 0.956427 0.082314 O\n0.079779 0.285497 0.951221 O\n",
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{
"id": "mp-1213799",
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"structure_string": "Ce2 Hf4 F22\n1.0\n-3.900328 5.048846 5.562900\n3.900328 -5.048846 5.562900\n3.900328 5.048846 -5.562900\nCe Hf F\n2 4 22\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.680863 0.633634 0.314497 Hf\n0.319137 0.366366 0.685503 Hf\n0.180863 0.866366 0.047230 Hf\n0.819137 0.133634 0.952770 Hf\n0.705488 0.891303 0.339943 F\n0.294512 0.108697 0.660057 F\n0.551360 0.365545 0.660057 F\n0.948640 0.608697 0.814185 F\n0.448640 0.634455 0.339943 F\n0.051360 0.391303 0.185815 F\n0.794512 0.134455 0.185815 F\n0.205488 0.865545 0.814185 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.779327 0.870525 0.649852 F\n0.220673 0.129475 0.350148 F\n0.279327 0.629475 0.908803 F\n0.720673 0.370525 0.091197 F\n0.948627 0.737330 0.415959 F\n0.051373 0.262670 0.584041 F\n0.321371 0.532668 0.584041 F\n0.178629 0.762670 0.211297 F\n0.678629 0.467332 0.415959 F\n0.821371 0.237330 0.788703 F\n0.551373 0.967332 0.788703 F\n0.448627 0.032668 0.211297 F\n",
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{
"id": "mp-10025",
"created_at": "2022-09-04T14:46:56.770398Z",
"structure_string": "Si4 Ru8\n1.0\n4.037645 0.000000 0.000000\n0.000000 5.325269 0.000000\n0.000000 0.000000 7.453036\nSi Ru\n4 8\ndirect\n0.250000 0.298336 0.901689 Si\n0.750000 0.701664 0.098311 Si\n0.250000 0.798336 0.598311 Si\n0.750000 0.201664 0.401689 Si\n0.750000 0.513935 0.788461 Ru\n0.250000 0.486065 0.211539 Ru\n0.750000 0.013935 0.711539 Ru\n0.250000 0.986065 0.288461 Ru\n0.250000 0.834011 0.934971 Ru\n0.750000 0.165989 0.065029 Ru\n0.250000 0.334011 0.565029 Ru\n0.750000 0.665989 0.434971 Ru\n",
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{
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"structure_string": "Mg2 Pd1 Pt1\n1.0\n0.000000 3.177198 3.177198\n3.177198 0.000000 3.177198\n3.177198 3.177198 0.000000\nMg Pd Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Na8 Bi4 O12\n1.0\n5.157481 2.984468 0.000000\n-5.157481 2.984468 0.000000\n0.000000 1.879988 11.172765\nNa Bi O\n8 4 12\ndirect\n0.847054 0.678620 0.001357 Na\n0.678620 0.847054 0.501357 Na\n0.000000 0.500000 0.500000 Na\n0.916162 0.083838 0.750000 Na\n0.083838 0.916162 0.250000 Na\n0.321380 0.152946 0.498643 Na\n0.500000 0.000000 0.000000 Na\n0.152946 0.321380 0.998643 Na\n0.582547 0.417453 0.750000 Bi\n0.249749 0.750251 0.750000 Bi\n0.417453 0.582547 0.250000 Bi\n0.750251 0.249749 0.250000 Bi\n0.979207 0.776174 0.637786 O\n0.909026 0.421662 0.858656 O\n0.776174 0.979207 0.137786 O\n0.504624 0.700916 0.863374 O\n0.421662 0.909026 0.358656 O\n0.700916 0.504624 0.363374 O\n0.299084 0.495376 0.636626 O\n0.578338 0.090974 0.641344 O\n0.495376 0.299084 0.136626 O\n0.223826 0.020793 0.862214 O\n0.090974 0.578338 0.141344 O\n0.020793 0.223826 0.362214 O\n",
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"updated_at": "2021-11-28T01:37:46.996000Z",
"spacegroup": 15
},
{
"id": "mp-1517421",
"created_at": "2022-09-04T14:46:56.774690Z",
"structure_string": "Sr1 Ce1 Cr1 Sn1 O6\n1.0\n0.000000 -4.013707 -4.013707\n4.013707 0.000000 -4.013707\n4.013707 -4.013707 0.000000\nSr Ce Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ce\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753438 0.246562 0.246562 O\n0.246562 0.753438 0.753438 O\n0.753438 0.246562 0.753438 O\n0.246562 0.753438 0.246562 O\n0.753438 0.753438 0.246562 O\n0.246562 0.246562 0.753438 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Cr",
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],
"chemical_system": "Ce-Cr-O-Sn-Sr",
"density": 6.3488400296099945,
"density_atomic": 0.07732732854388702,
"volume": 129.32038631496903,
"volume_molar": 7.787855695263212,
"formula_full": "Sr1 Ce1 Cr1 Sn1 O6",
"formula_reduced": "SrCeCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -78.25734682999999,
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"updated_at": "2021-11-28T01:37:43.453000Z",
"spacegroup": 216
},
{
"id": "mp-1202687",
"created_at": "2022-09-04T14:46:56.775534Z",
"structure_string": "Hg16 B8 O8 F32\n1.0\n10.013709 0.000000 0.000000\n0.000000 10.040135 0.000000\n0.000000 0.000000 11.808861\nHg B O F\n16 8 8 32\ndirect\n0.469112 0.310300 0.042729 Hg\n0.030888 0.810300 0.957271 Hg\n0.969112 0.689700 0.457271 Hg\n0.530888 0.189700 0.542729 Hg\n0.530888 0.689700 0.957271 Hg\n0.969112 0.189700 0.042729 Hg\n0.030888 0.310300 0.542729 Hg\n0.469112 0.810300 0.457271 Hg\n0.502301 0.178495 0.228637 Hg\n0.997699 0.678495 0.771363 Hg\n0.002301 0.821505 0.271363 Hg\n0.497699 0.321505 0.728637 Hg\n0.497699 0.821505 0.771363 Hg\n0.002301 0.321505 0.228637 Hg\n0.997699 0.178495 0.728637 Hg\n0.502301 0.678495 0.271363 Hg\n0.712011 0.928500 0.117491 B\n0.787989 0.428500 0.882509 B\n0.212011 0.071500 0.382509 B\n0.287989 0.571500 0.617491 B\n0.287989 0.071500 0.882509 B\n0.212011 0.571500 0.117491 B\n0.787989 0.928500 0.617491 B\n0.712011 0.428500 0.382509 B\n0.539583 0.073286 0.386772 O\n0.960417 0.573286 0.613228 O\n0.039583 0.926714 0.113228 O\n0.460417 0.426714 0.886772 O\n0.460417 0.926714 0.613228 O\n0.039583 0.426714 0.386772 O\n0.960417 0.073286 0.886772 O\n0.539583 0.573286 0.113228 O\n0.571466 0.407629 0.368405 F\n0.928534 0.907629 0.631595 F\n0.071466 0.592371 0.131595 F\n0.428534 0.092371 0.868405 F\n0.428534 0.592371 0.631595 F\n0.071466 0.092371 0.368405 F\n0.928534 0.407629 0.868405 F\n0.571466 0.907629 0.131595 F\n0.264676 0.008305 0.284500 F\n0.235324 0.508305 0.715500 F\n0.764676 0.991695 0.215500 F\n0.735324 0.491695 0.784500 F\n0.735324 0.991695 0.715500 F\n0.764676 0.491695 0.284500 F\n0.235324 0.008305 0.784500 F\n0.264676 0.508305 0.215500 F\n0.275763 0.198427 0.396541 F\n0.224237 0.698427 0.603459 F\n0.775763 0.801573 0.103459 F\n0.724237 0.301573 0.896541 F\n0.724237 0.801573 0.603459 F\n0.775763 0.301573 0.396541 F\n0.224237 0.198427 0.896541 F\n0.275763 0.698427 0.103459 F\n0.235694 0.491684 0.021402 F\n0.264306 0.991684 0.978598 F\n0.735694 0.508316 0.478598 F\n0.764306 0.008316 0.521402 F\n0.764306 0.508316 0.978598 F\n0.735694 0.008316 0.021402 F\n0.264306 0.491684 0.521402 F\n0.235694 0.991684 0.478598 F\n",
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"elements": [
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],
"chemical_system": "B-F-Hg-O",
"density": 5.639145690705904,
"density_atomic": 0.05390604188199224,
"volume": 1187.2509604786942,
"volume_molar": 11.171550627262333,
"formula_full": "Hg16 B8 O8 F32",
"formula_reduced": "Hg2BOF4",
"formula_anonymous": "ABC2D4",
"energy": -286.56584511999995,
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"energy_uncorrected": -266.28584512,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.0036487,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.555000Z",
"spacegroup": 61
}
]
}