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{
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"results": [
{
"id": "mp-6724",
"created_at": "2022-09-04T14:47:21.262756Z",
"structure_string": "K8 Cd8 S12 O48\n1.0\n10.378649 0.000000 0.000000\n0.000000 10.417683 0.000000\n0.000000 0.000000 10.483353\nK Cd S O\n8 8 12 48\ndirect\n0.420106 0.556121 0.062574 K\n0.079894 0.443879 0.562574 K\n0.786297 0.312511 0.188529 K\n0.920106 0.943879 0.937426 K\n0.713703 0.687489 0.688529 K\n0.286297 0.187489 0.811471 K\n0.213703 0.812511 0.311471 K\n0.579894 0.056121 0.437426 K\n0.444626 0.415937 0.406562 Cd\n0.555374 0.915937 0.093438 Cd\n0.944626 0.084063 0.593438 Cd\n0.055374 0.584063 0.906562 Cd\n0.353829 0.823524 0.663152 Cd\n0.853829 0.676476 0.336848 Cd\n0.146171 0.176476 0.163152 Cd\n0.646171 0.323524 0.836848 Cd\n0.747939 0.618520 0.032619 S\n0.252061 0.118520 0.467381 S\n0.247939 0.881480 0.967381 S\n0.752061 0.381480 0.532619 S\n0.135373 0.497466 0.239653 S\n0.864627 0.997466 0.260347 S\n0.635373 0.002534 0.760347 S\n0.364627 0.502534 0.739653 S\n0.965303 0.276161 0.879098 S\n0.534697 0.723839 0.379098 S\n0.465303 0.223839 0.120902 S\n0.034697 0.776161 0.620902 S\n0.851892 0.674302 0.950131 O\n0.148108 0.174302 0.549869 O\n0.351892 0.825698 0.049869 O\n0.648108 0.325698 0.450131 O\n0.683500 0.509361 0.967504 O\n0.316500 0.009361 0.532496 O\n0.183500 0.990639 0.032496 O\n0.816500 0.490639 0.467504 O\n0.650087 0.718327 0.059870 O\n0.349913 0.218327 0.440130 O\n0.150087 0.781673 0.940130 O\n0.849913 0.281673 0.559870 O\n0.806529 0.569671 0.154060 O\n0.193471 0.069671 0.345940 O\n0.306529 0.930329 0.845940 O\n0.693471 0.430329 0.654060 O\n0.076223 0.367999 0.257160 O\n0.923777 0.867999 0.242840 O\n0.059229 0.592464 0.315664 O\n0.576223 0.132001 0.742840 O\n0.269703 0.500161 0.290026 O\n0.730297 0.000161 0.209974 O\n0.769703 0.999839 0.709974 O\n0.230297 0.499839 0.790026 O\n0.141676 0.536681 0.103229 O\n0.858324 0.036681 0.396771 O\n0.641676 0.963319 0.896771 O\n0.358324 0.463319 0.603229 O\n0.445467 0.720306 0.489182 O\n0.554533 0.220306 0.010818 O\n0.945467 0.779694 0.510818 O\n0.054533 0.279694 0.989182 O\n0.668272 0.755479 0.423992 O\n0.331728 0.255479 0.076008 O\n0.168272 0.744521 0.576008 O\n0.831728 0.244521 0.923992 O\n0.489648 0.824966 0.288779 O\n0.510352 0.324966 0.211221 O\n0.989648 0.675034 0.711221 O\n0.010352 0.175034 0.788779 O\n0.534990 0.595336 0.315620 O\n0.465010 0.095336 0.184380 O\n0.034990 0.904664 0.684380 O\n0.965010 0.404664 0.815620 O\n0.440771 0.407536 0.815664 O\n0.559229 0.907536 0.684336 O\n0.940771 0.092464 0.184336 O\n0.423777 0.632001 0.757160 O\n",
"nsites": 76,
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"elements": [
"K",
"Cd",
"S",
"O"
],
"chemical_system": "Cd-K-O-S",
"density": 3.464463921813925,
"density_atomic": 0.0670504072087153,
"volume": 1133.4755919293123,
"volume_molar": 8.98151258239821,
"formula_full": "K8 Cd8 S12 O48",
"formula_reduced": "K2Cd2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -456.11263092,
"energy_per_atom": -6.001481985789474,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -423.13663092,
"band_gap": 3.7528,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.116000Z",
"spacegroup": 19
},
{
"id": "mp-757748",
"created_at": "2022-09-04T14:47:19.844896Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n6.625608 7.258368 0.000000\n-6.625608 7.258368 0.000000\n0.000000 0.790914 9.722135\nLi Mn P O\n12 8 12 48\ndirect\n0.986347 0.505879 0.230226 Li\n0.619551 0.750375 0.797571 Li\n0.786359 0.562168 0.463483 Li\n0.765105 0.731151 0.178873 Li\n0.298842 0.926430 0.984305 Li\n0.009191 0.256761 0.380721 Li\n0.743239 0.990809 0.619279 Li\n0.073570 0.701158 0.015695 Li\n0.268849 0.234895 0.821127 Li\n0.437832 0.213641 0.536517 Li\n0.249625 0.380449 0.202429 Li\n0.494121 0.013653 0.769774 Li\n0.972500 0.269070 0.778915 Mn\n0.234523 0.968387 0.283175 Mn\n0.472820 0.527180 0.500000 Mn\n0.256676 0.743324 0.500000 Mn\n0.755267 0.244733 0.000000 Mn\n0.531002 0.468998 0.000000 Mn\n0.031613 0.765477 0.716825 Mn\n0.730930 0.027500 0.221085 Mn\n0.821269 0.944569 0.913414 P\n0.947093 0.827115 0.398442 P\n0.850344 0.561230 0.914350 P\n0.554044 0.827719 0.441332 P\n0.344652 0.676429 0.807575 P\n0.658101 0.313448 0.703940 P\n0.686552 0.341899 0.296060 P\n0.323571 0.655348 0.192425 P\n0.172281 0.445956 0.558668 P\n0.438770 0.149656 0.085650 P\n0.172885 0.052907 0.601558 P\n0.055431 0.178731 0.086586 P\n0.965693 0.875090 0.881963 O\n0.880187 0.963833 0.336655 O\n0.916168 0.829606 0.557006 O\n0.787908 0.906123 0.069060 O\n0.713574 0.908099 0.818306 O\n0.900030 0.699000 0.339104 O\n0.915958 0.624959 0.778933 O\n0.596447 0.894971 0.565613 O\n0.619976 0.871300 0.300892 O\n0.907681 0.604761 0.046822 O\n0.883633 0.400790 0.906958 O\n0.693805 0.595594 0.914312 O\n0.414789 0.798321 0.851929 O\n0.594755 0.667079 0.453000 O\n0.392459 0.861177 0.432837 O\n0.812655 0.406409 0.339478 O\n0.814899 0.302322 0.669885 O\n0.307440 0.812524 0.159567 O\n0.605235 0.451247 0.637397 O\n0.378322 0.664002 0.648132 O\n0.167273 0.891957 0.634125 O\n0.827150 0.104249 0.884076 O\n0.464588 0.601215 0.127099 O\n0.623072 0.324826 0.867354 O\n0.675174 0.376928 0.132646 O\n0.398785 0.535412 0.872901 O\n0.895751 0.172850 0.115924 O\n0.108043 0.832727 0.365875 O\n0.335998 0.621678 0.351868 O\n0.548753 0.394765 0.362603 O\n0.187476 0.692560 0.840433 O\n0.697678 0.185101 0.330115 O\n0.593591 0.187345 0.660522 O\n0.138823 0.607541 0.567163 O\n0.332921 0.405245 0.547000 O\n0.201679 0.585211 0.148071 O\n0.404406 0.306195 0.085688 O\n0.599210 0.116367 0.093042 O\n0.395239 0.092319 0.953178 O\n0.128700 0.380024 0.699108 O\n0.105029 0.403553 0.434387 O\n0.375041 0.084042 0.221067 O\n0.301000 0.099970 0.660896 O\n0.091901 0.286426 0.181694 O\n0.093877 0.212092 0.930940 O\n0.170394 0.083832 0.442994 O\n0.036167 0.119813 0.663345 O\n0.124910 0.034307 0.118037 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.952174553053268,
"density_atomic": 0.08555268090307468,
"volume": 935.0963541473881,
"volume_molar": 7.039102336047976,
"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -588.8579633500001,
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"updated_at": "2021-11-28T01:38:00.481000Z",
"spacegroup": 5
},
{
"id": "mp-15108",
"created_at": "2022-09-04T14:47:22.467051Z",
"structure_string": "Rb8 Sn8 As8 O40\n1.0\n6.925120 0.000000 0.000000\n0.000000 11.120541 0.000000\n0.000000 0.000000 13.875815\nRb Sn As O\n8 8 8 40\ndirect\n0.779045 0.796266 0.378220 Rb\n0.279045 0.296266 0.121780 Rb\n0.720955 0.796266 0.878220 Rb\n0.310384 0.052533 0.888621 Rb\n0.810384 0.552533 0.611379 Rb\n0.689616 0.552533 0.111379 Rb\n0.189616 0.052533 0.388621 Rb\n0.220955 0.296266 0.621780 Rb\n0.746400 0.236634 0.750108 Sn\n0.253600 0.736634 0.249892 Sn\n0.753600 0.236634 0.250108 Sn\n0.501175 0.985189 0.626927 Sn\n0.498825 0.485189 0.373073 Sn\n0.998825 0.985189 0.126927 Sn\n0.001175 0.485189 0.873073 Sn\n0.246400 0.736634 0.749892 Sn\n0.997792 0.987468 0.676027 As\n0.002208 0.487468 0.323973 As\n0.502208 0.987468 0.176027 As\n0.497792 0.487468 0.823973 As\n0.166881 0.733848 0.002399 As\n0.833119 0.233848 0.997601 As\n0.333119 0.733848 0.502399 As\n0.666881 0.233848 0.497601 As\n0.467811 0.871578 0.256481 O\n0.532189 0.371578 0.743519 O\n0.032189 0.871578 0.756481 O\n0.967811 0.371578 0.243519 O\n0.971709 0.109966 0.751503 O\n0.028291 0.609966 0.248497 O\n0.528291 0.109966 0.251503 O\n0.471709 0.609966 0.748497 O\n0.047488 0.863227 0.231583 O\n0.952512 0.363227 0.768417 O\n0.452512 0.863227 0.731583 O\n0.547488 0.363227 0.268417 O\n0.531072 0.120230 0.722891 O\n0.468928 0.620230 0.277109 O\n0.968928 0.120230 0.222891 O\n0.816807 0.210165 0.400622 O\n0.031072 0.620230 0.777109 O\n0.303829 0.457906 0.897512 O\n0.803829 0.957906 0.602488 O\n0.196171 0.457906 0.397512 O\n0.192835 0.015779 0.602275 O\n0.807165 0.515779 0.397725 O\n0.307165 0.015779 0.102275 O\n0.692835 0.515779 0.897725 O\n0.509749 0.114546 0.511961 O\n0.490251 0.614546 0.488039 O\n0.990251 0.114546 0.011961 O\n0.009749 0.614546 0.988039 O\n0.019661 0.858879 0.014125 O\n0.980339 0.358879 0.985875 O\n0.480339 0.858879 0.514125 O\n0.519661 0.358879 0.485875 O\n0.811021 0.259486 0.596535 O\n0.188979 0.759486 0.403465 O\n0.688979 0.259486 0.096535 O\n0.311021 0.759486 0.903465 O\n0.316807 0.710165 0.099378 O\n0.683193 0.210165 0.900622 O\n0.183193 0.710165 0.599378 O\n0.696171 0.957906 0.102488 O\n",
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"As",
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],
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"density": 4.464146267500521,
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"volume": 1068.5915113785652,
"volume_molar": 10.055013275723221,
"formula_full": "Rb8 Sn8 As8 O40",
"formula_reduced": "RbSnAsO5",
"formula_anonymous": "ABCD5",
"energy": -404.65579001,
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"spacegroup": 33
},
{
"id": "mp-1372870",
"created_at": "2022-09-04T14:47:22.177157Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n6.063758 0.000000 0.000000\n-1.078206 6.206685 0.000000\n-0.900287 -3.309443 9.374106\nLi Fe P O\n4 4 4 16\ndirect\n0.000215 0.231062 0.740211 Li\n0.825310 0.327836 0.012975 Li\n0.174690 0.672164 0.987025 Li\n0.999785 0.768938 0.259789 Li\n0.626876 0.231292 0.322222 Fe\n0.501045 0.238697 0.742222 Fe\n0.498955 0.761303 0.257778 Fe\n0.373124 0.768708 0.677778 Fe\n0.191502 0.322625 0.435939 P\n0.304674 0.185546 0.045537 P\n0.695326 0.814454 0.954463 P\n0.808498 0.677375 0.564061 P\n0.556457 0.245874 0.114378 O\n0.356597 0.185025 0.406786 O\n0.947633 0.259193 0.371321 O\n0.759623 0.073677 0.878617 O\n0.146984 0.332082 0.067637 O\n0.211197 0.268069 0.601110 O\n0.295658 0.218604 0.883808 O\n0.745192 0.418919 0.630146 O\n0.254808 0.581081 0.369854 O\n0.704342 0.781396 0.116192 O\n0.788803 0.731931 0.398890 O\n0.853016 0.667918 0.932363 O\n0.240377 0.926323 0.121383 O\n0.052367 0.740807 0.628679 O\n0.643403 0.814975 0.593214 O\n0.443543 0.754126 0.885622 O\n",
"nsites": 28,
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],
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"volume": 352.80231439618115,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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"energy": -177.18568083,
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"spacegroup": 2
},
{
"id": "mp-753641",
"created_at": "2022-09-04T14:47:22.179988Z",
"structure_string": "Li3 V2 C4 O12\n1.0\n-1.958810 -2.172113 -4.478894\n-1.011704 4.304870 -4.753344\n6.667695 -2.351725 -4.777119\nLi V C O\n3 2 4 12\ndirect\n0.253801 0.530195 0.152294 Li\n0.153693 0.061609 0.325655 Li\n0.539825 0.932850 0.690036 Li\n0.881980 0.995586 0.997717 V\n0.637091 0.505453 0.509066 V\n0.736537 0.399647 0.207916 C\n0.728751 0.885057 0.305410 C\n0.916846 0.117333 0.699233 C\n0.338519 0.605694 0.792911 C\n0.749256 0.338680 0.069047 O\n0.980248 0.888851 0.245686 O\n0.561414 0.949221 0.211814 O\n0.951848 0.395769 0.255023 O\n0.490690 0.471691 0.321600 O\n0.647205 0.817385 0.454795 O\n0.909772 0.195570 0.550225 O\n0.594445 0.606520 0.748271 O\n0.262391 0.559735 0.672381 O\n0.701519 0.079672 0.794105 O\n0.131673 0.073976 0.752944 O\n0.175915 0.649962 0.939361 O\n",
"nsites": 21,
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"elements": [
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"V",
"C",
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],
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"density_atomic": 0.08094866889657312,
"volume": 259.4236605277769,
"volume_molar": 7.4394561912987065,
"formula_full": "Li3 V2 C4 O12",
"formula_reduced": "Li3V2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -163.93782738000002,
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"spacegroup": 1
},
{
"id": "mp-734097",
"created_at": "2022-09-04T14:47:34.123659Z",
"structure_string": "Ca2 Al4 O4 F12\n1.0\n5.633943 3.366734 0.000000\n-5.633943 3.366734 0.000000\n0.000000 0.494767 7.615738\nCa Al O F\n2 4 4 12\ndirect\n0.033530 0.966470 0.250000 Ca\n0.966470 0.033530 0.750000 Ca\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.367931 0.632069 0.250000 Al\n0.632069 0.367931 0.750000 Al\n0.407670 0.945608 0.261259 O\n0.054392 0.592330 0.238741 O\n0.592330 0.054392 0.738741 O\n0.945608 0.407670 0.761259 O\n0.384203 0.684609 0.494098 F\n0.315391 0.615797 0.005902 F\n0.615797 0.315391 0.505902 F\n0.684609 0.384203 0.994098 F\n0.797935 0.046007 0.463028 F\n0.953993 0.202065 0.036972 F\n0.202065 0.953993 0.536972 F\n0.046007 0.797935 0.963028 F\n0.272076 0.337977 0.292281 F\n0.662023 0.727924 0.207719 F\n0.727924 0.662023 0.707719 F\n0.337977 0.272076 0.792281 F\n",
"nsites": 22,
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"elements": [
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"Al",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O",
"density": 2.759191925018059,
"density_atomic": 0.0761481640126074,
"volume": 288.9104456459067,
"volume_molar": 7.908451685063543,
"formula_full": "Ca2 Al4 O4 F12",
"formula_reduced": "CaAl2(OF3)2",
"formula_anonymous": "AB2C2D6",
"energy": -134.17863138,
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"updated_at": "2021-11-28T01:38:14.178000Z",
"spacegroup": 15
},
{
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