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{
"id": "mp-1209756",
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"structure_string": "Pr4 S6 O24\n1.0\n3.397568 10.883748 0.000000\n-3.397568 10.883748 0.000000\n0.000000 2.094651 6.744060\nPr S O\n4 6 24\ndirect\n0.720059 0.015519 0.630224 Pr\n0.279941 0.984481 0.369776 Pr\n0.984481 0.279941 0.869776 Pr\n0.015519 0.720059 0.130224 Pr\n0.499684 0.866461 0.822306 S\n0.500316 0.133539 0.177694 S\n0.133539 0.500316 0.677694 S\n0.866461 0.499684 0.322306 S\n0.835525 0.164475 0.750000 S\n0.164475 0.835525 0.250000 S\n0.342190 0.961451 0.699771 O\n0.657810 0.038549 0.300229 O\n0.038549 0.657810 0.800229 O\n0.961451 0.342190 0.199771 O\n0.626749 0.018461 0.996695 O\n0.373251 0.981539 0.003305 O\n0.981539 0.373251 0.503305 O\n0.018461 0.626749 0.496695 O\n0.354993 0.350421 0.623906 O\n0.645007 0.649579 0.376094 O\n0.649579 0.645007 0.876094 O\n0.350421 0.354993 0.123906 O\n0.604674 0.895906 0.710118 O\n0.395326 0.104094 0.289882 O\n0.104094 0.395326 0.789882 O\n0.895906 0.604674 0.210118 O\n0.908231 0.980019 0.856230 O\n0.091769 0.019981 0.143770 O\n0.019981 0.091769 0.643770 O\n0.980019 0.908231 0.356230 O\n0.692511 0.260089 0.611115 O\n0.307489 0.739911 0.388885 O\n0.739911 0.307489 0.888885 O\n0.260089 0.692511 0.111115 O\n",
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},
{
"id": "mp-1104286",
"created_at": "2022-09-04T14:46:59.736454Z",
"structure_string": "Ge12 Rh3\n1.0\n3.151400 -5.458386 0.000000\n3.151400 5.458386 0.000000\n0.000000 0.000000 7.971146\nGe Rh\n12 3\ndirect\n0.075545 0.000000 0.333333 Ge\n0.924455 0.924455 0.000000 Ge\n0.000000 0.075545 0.666667 Ge\n0.613755 0.000000 0.333333 Ge\n0.386245 0.386245 0.000000 Ge\n0.000000 0.613755 0.666667 Ge\n0.265447 0.777277 0.110382 Ge\n0.511829 0.734553 0.777049 Ge\n0.222723 0.488171 0.443715 Ge\n0.734553 0.511829 0.222951 Ge\n0.777277 0.265447 0.889618 Ge\n0.488171 0.222723 0.556285 Ge\n0.317926 0.000000 0.833333 Rh\n0.682074 0.682074 0.500000 Rh\n0.000000 0.317926 0.166667 Rh\n",
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"elements": [
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"formula_full": "Ge12 Rh3",
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{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
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],
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"density": 3.2097110098845643,
"density_atomic": 0.0787339093341307,
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"volume_molar": 7.648725702725188,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.95369787,
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},
{
"id": "mp-1216715",
"created_at": "2022-09-04T14:47:15.522878Z",
"structure_string": "Ti1 Nb3 Al2 C2\n1.0\n1.559054 -2.700361 0.000000\n1.559054 2.700361 0.000000\n0.000000 0.000000 13.860745\nTi Nb Al C\n1 3 2 2\ndirect\n0.666667 0.333333 0.414810 Ti\n0.333333 0.666667 0.587891 Nb\n0.333333 0.666667 0.910512 Nb\n0.666667 0.333333 0.089660 Nb\n0.666667 0.333333 0.749751 Al\n0.333333 0.666667 0.251563 Al\n0.000000 0.000000 0.495662 C\n0.000000 0.000000 0.000152 C\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.756306113769304,
"density_atomic": 0.06854731255900391,
"volume": 116.70771181749524,
"volume_molar": 8.785378354280896,
"formula_full": "Ti1 Nb3 Al2 C2",
"formula_reduced": "TiNb3(AlC)2",
"formula_anonymous": "AB2C2D3",
"energy": -68.66842533,
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"updated_at": "2021-11-28T01:37:58.778000Z",
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{
"id": "mp-32736",
"created_at": "2022-09-04T14:46:59.556361Z",
"structure_string": "Er16 Se24\n1.0\n-4.318147 4.318147 12.949656\n4.318147 -4.318147 12.949656\n4.318147 4.318147 -12.949656\nEr Se\n16 24\ndirect\n0.576660 0.470606 0.625763 Er\n0.166656 0.166656 0.000000 Er\n0.875000 0.508173 0.133173 Er\n0.173340 0.299102 0.393945 Er\n0.583344 0.083344 0.500000 Er\n0.905157 0.779394 0.606055 Er\n0.375000 0.741827 0.866827 Er\n0.220606 0.826660 0.125763 Er\n0.491827 0.625000 0.366827 Er\n0.916656 0.416656 0.500000 Er\n0.258173 0.125000 0.633173 Er\n0.700898 0.094843 0.874237 Er\n0.833344 0.833344 0.000000 Er\n0.529394 0.155157 0.106055 Er\n0.844843 0.950898 0.374237 Er\n0.049102 0.423340 0.893945 Er\n0.075279 0.828053 0.614026 Se\n0.864533 0.249646 0.745072 Se\n0.504574 0.119460 0.254928 Se\n0.885467 0.130540 0.885114 Se\n0.245426 0.000354 0.114886 Se\n0.214027 0.461254 0.385974 Se\n0.535973 0.421947 0.747227 Se\n0.403617 0.159904 0.598468 Se\n0.194851 0.596383 0.756288 Se\n0.674721 0.788746 0.252773 Se\n0.840096 0.438563 0.243712 Se\n0.211254 0.464027 0.885974 Se\n0.578053 0.325279 0.114026 Se\n0.561437 0.805149 0.401532 Se\n0.869460 0.754574 0.754928 Se\n0.750354 0.495426 0.614886 Se\n0.538746 0.924721 0.752773 Se\n0.999646 0.114533 0.245072 Se\n0.555149 0.811437 0.901532 Se\n0.171947 0.785973 0.247227 Se\n0.909904 0.653617 0.098468 Se\n0.880540 0.135467 0.385114 Se\n0.188563 0.090096 0.743712 Se\n0.346383 0.444851 0.256288 Se\n",
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"volume": 965.8575265674713,
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"formula_full": "Er16 Se24",
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{
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"structure_string": "Ba6 Te4 O18\n1.0\n2.977332 -5.156890 0.000000\n2.977332 5.156890 0.000000\n0.000000 0.000000 14.627472\nBa Te O\n6 4 18\ndirect\n0.333333 0.666667 0.440244 Ba\n0.666667 0.333333 0.940244 Ba\n0.666667 0.333333 0.559756 Ba\n0.333333 0.666667 0.059756 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.349848 Te\n0.000000 0.000000 0.849848 Te\n0.000000 0.000000 0.650152 Te\n0.000000 0.000000 0.150152 Te\n0.836292 0.163708 0.408117 O\n0.836292 0.672584 0.408117 O\n0.327416 0.163708 0.408117 O\n0.672584 0.836292 0.908117 O\n0.163708 0.327416 0.591883 O\n0.163708 0.836292 0.908117 O\n0.163708 0.327416 0.908117 O\n0.836292 0.163708 0.091883 O\n0.327416 0.163708 0.091883 O\n0.672584 0.836292 0.591883 O\n0.143031 0.286062 0.250000 O\n0.856969 0.143031 0.750000 O\n0.286062 0.143031 0.750000 O\n0.713938 0.856969 0.250000 O\n0.143031 0.856969 0.250000 O\n0.856969 0.713938 0.750000 O\n0.836292 0.672584 0.091883 O\n0.163708 0.836292 0.591883 O\n",
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"volume": 449.1737873680548,
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"formula_full": "Ba6 Te4 O18",
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{
"id": "mp-1212637",
"created_at": "2022-09-04T14:46:59.609145Z",
"structure_string": "Ga1 Fe3 N1\n1.0\n3.728742 0.000000 0.000000\n0.000000 3.728742 0.000000\n0.000000 0.000000 3.728742\nGa Fe N\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n",
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"spacegroup": 221
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{
"id": "mp-1179312",
"created_at": "2022-09-04T14:46:59.611586Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.613938 4.477430 0.000000\n-4.613938 4.477430 0.000000\n0.000000 0.190334 11.519211\nSr H O\n2 32 20\ndirect\n0.975632 0.008395 0.739666 Sr\n0.008395 0.975632 0.239666 Sr\n0.428471 0.972017 0.625872 H\n0.273680 0.841624 0.546996 H\n0.596737 0.270683 0.655633 H\n0.688518 0.156081 0.541175 H\n0.145301 0.328306 0.560657 H\n0.282324 0.420715 0.662442 H\n0.949543 0.571457 0.630952 H\n0.704315 0.606255 0.650832 H\n0.328306 0.145301 0.060657 H\n0.420715 0.282324 0.162442 H\n0.606255 0.704315 0.150832 H\n0.571457 0.949543 0.130952 H\n0.270683 0.596737 0.155633 H\n0.156081 0.688518 0.041175 H\n0.972017 0.428471 0.125872 H\n0.841624 0.273680 0.046996 H\n0.651399 0.048577 0.369118 H\n0.617635 0.299381 0.351137 H\n0.367820 0.710422 0.360403 H\n0.352479 0.958188 0.389962 H\n0.683328 0.643034 0.359304 H\n0.816768 0.717528 0.469902 H\n0.035502 0.353328 0.380686 H\n0.283637 0.370097 0.358526 H\n0.643034 0.683328 0.859304 H\n0.717528 0.816768 0.969902 H\n0.353328 0.035502 0.880686 H\n0.370097 0.283637 0.858526 H\n0.958188 0.352479 0.889962 H\n0.710422 0.367820 0.860403 H\n0.048577 0.651399 0.869118 H\n0.299381 0.617635 0.851137 H\n0.511459 0.468976 0.691042 O\n0.468976 0.511459 0.191042 O\n0.477341 0.501716 0.320144 O\n0.501716 0.477341 0.820144 O\n0.288171 0.901919 0.624834 O\n0.660843 0.130459 0.625082 O\n0.130554 0.372550 0.641862 O\n0.842592 0.680493 0.624558 O\n0.372550 0.130554 0.141862 O\n0.680493 0.842592 0.124558 O\n0.130459 0.660843 0.125082 O\n0.901919 0.288171 0.124834 O\n0.711699 0.187201 0.383087 O\n0.273020 0.827698 0.386357 O\n0.797774 0.742428 0.385145 O\n0.161054 0.273879 0.387757 O\n0.742428 0.797774 0.885145 O\n0.273879 0.161054 0.887757 O\n0.827698 0.273020 0.886357 O\n0.187201 0.711699 0.883087 O\n",
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"volume": 475.94118577537995,
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"formula_full": "Sr2 H32 O20",
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{
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{
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"structure_string": "Rb6 Co6 Br18\n1.0\n6.527763 -11.306417 0.000000\n6.527763 11.306417 0.000000\n0.000000 0.000000 6.230356\nRb Co Br\n6 6 18\ndirect\n0.665906 0.000000 0.204598 Rb\n0.000000 0.665906 0.204598 Rb\n0.334094 0.000000 0.704598 Rb\n0.000000 0.334094 0.704598 Rb\n0.334094 0.334094 0.204598 Rb\n0.665906 0.665906 0.704598 Rb\n0.000000 0.000000 0.987371 Co\n0.000000 0.000000 0.487371 Co\n0.333333 0.666667 0.433843 Co\n0.666667 0.333333 0.933843 Co\n0.333333 0.666667 0.933843 Co\n0.666667 0.333333 0.433843 Co\n0.175991 0.508753 0.183412 Br\n0.491247 0.667238 0.183412 Br\n0.824009 0.491247 0.683412 Br\n0.491247 0.824009 0.683412 Br\n0.332762 0.824009 0.183412 Br\n0.508753 0.332762 0.683412 Br\n0.332762 0.508753 0.683412 Br\n0.508753 0.175991 0.183412 Br\n0.667238 0.175991 0.683412 Br\n0.667238 0.491247 0.183412 Br\n0.175991 0.667238 0.683412 Br\n0.824009 0.332762 0.183412 Br\n0.157492 0.000000 0.239126 Br\n0.000000 0.157492 0.239126 Br\n0.842508 0.000000 0.739126 Br\n0.000000 0.842508 0.739126 Br\n0.842508 0.842508 0.239126 Br\n0.157492 0.157492 0.739126 Br\n",
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{
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{
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"structure_string": "Ca4 Bi8 B8 O28\n1.0\n5.562870 0.000000 0.000000\n0.000000 8.983689 0.000000\n0.000000 0.000000 12.765170\nCa Bi B O\n4 8 8 28\ndirect\n0.553926 0.825733 0.750000 Ca\n0.946074 0.325733 0.750000 Ca\n0.053926 0.674267 0.250000 Ca\n0.446074 0.174267 0.250000 Ca\n0.066442 0.667616 0.908354 Bi\n0.566442 0.832384 0.408354 Bi\n0.933558 0.332384 0.408354 Bi\n0.433558 0.167616 0.591646 Bi\n0.566442 0.832384 0.091646 Bi\n0.066442 0.667616 0.591646 Bi\n0.433558 0.167616 0.908354 Bi\n0.933558 0.332384 0.091646 Bi\n0.484963 0.476206 0.879911 B\n0.515037 0.523794 0.120089 B\n0.015037 0.976206 0.879911 B\n0.515037 0.523794 0.379911 B\n0.484963 0.476206 0.620089 B\n0.015037 0.976206 0.620089 B\n0.984963 0.023794 0.120089 B\n0.984963 0.023794 0.379911 B\n0.770096 0.107484 0.378711 O\n0.229904 0.892516 0.621289 O\n0.270096 0.392516 0.621289 O\n0.804157 0.898170 0.889238 O\n0.035934 0.372617 0.250000 O\n0.229904 0.892516 0.878711 O\n0.695843 0.398170 0.610762 O\n0.729904 0.607484 0.121289 O\n0.037038 0.128552 0.624573 O\n0.962962 0.871448 0.124573 O\n0.537038 0.371448 0.124573 O\n0.462962 0.628552 0.875427 O\n0.195843 0.101830 0.110762 O\n0.695843 0.398170 0.889238 O\n0.462962 0.628552 0.624573 O\n0.535934 0.127383 0.750000 O\n0.195843 0.101830 0.389238 O\n0.304157 0.601830 0.389238 O\n0.729904 0.607484 0.378711 O\n0.464066 0.872617 0.250000 O\n0.964066 0.627383 0.750000 O\n0.770096 0.107484 0.121289 O\n0.537038 0.371448 0.375427 O\n0.304157 0.601830 0.110762 O\n0.804157 0.898170 0.610762 O\n0.962962 0.871448 0.375427 O\n0.270096 0.392516 0.878711 O\n0.037038 0.128552 0.875427 O\n",
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]
}