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{
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"results": [
{
"id": "mp-1204858",
"created_at": "2022-09-04T14:46:39.597116Z",
"structure_string": "K8 P4 H16 Se12 O8\n1.0\n-6.012106 -6.442689 0.000000\n-6.012106 6.442689 0.000000\n0.000000 0.000000 -11.945692\nK P H Se O\n8 4 16 12 8\ndirect\n0.536895 0.463105 0.145929 K\n0.463105 0.536895 0.854071 K\n0.963105 0.036895 0.645929 K\n0.036895 0.963105 0.354071 K\n0.097046 0.402954 0.250000 K\n0.402954 0.097046 0.750000 K\n0.902954 0.597046 0.750000 K\n0.597046 0.902954 0.250000 K\n0.584089 0.415911 0.467596 P\n0.415911 0.584089 0.532404 P\n0.915911 0.084089 0.967596 P\n0.084089 0.915911 0.032404 P\n0.099968 0.306528 0.496964 H\n0.306528 0.099968 0.503036 H\n0.806528 0.599968 0.996964 H\n0.599968 0.806528 0.003036 H\n0.900032 0.693472 0.503036 H\n0.693472 0.900032 0.496964 H\n0.193472 0.400032 0.003036 H\n0.400032 0.193472 0.996964 H\n0.925705 0.295381 0.470784 H\n0.295381 0.925705 0.529216 H\n0.795381 0.425705 0.970784 H\n0.425705 0.795381 0.029216 H\n0.074295 0.704619 0.529216 H\n0.704619 0.074295 0.470784 H\n0.204619 0.574295 0.029216 H\n0.574295 0.204619 0.970784 H\n0.753298 0.553338 0.366825 Se\n0.553338 0.753298 0.633175 Se\n0.053338 0.253298 0.866825 Se\n0.253298 0.053338 0.133175 Se\n0.246702 0.446662 0.633175 Se\n0.446662 0.246702 0.366825 Se\n0.946662 0.746702 0.133175 Se\n0.746702 0.946662 0.866825 Se\n0.814694 0.185306 0.116821 Se\n0.185306 0.814694 0.883179 Se\n0.685306 0.314694 0.616821 Se\n0.314694 0.685306 0.383179 Se\n0.020749 0.248585 0.451579 O\n0.248585 0.020749 0.548421 O\n0.748585 0.520749 0.951579 O\n0.520749 0.748585 0.048421 O\n0.979251 0.751415 0.548421 O\n0.751415 0.979251 0.451579 O\n0.251415 0.479251 0.048421 O\n0.479251 0.251415 0.951579 O\n",
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"elements": [
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"density_atomic": 0.05186879180547936,
"volume": 925.4119544563854,
"volume_molar": 11.610335522339712,
"formula_full": "K8 P4 H16 Se12 O8",
"formula_reduced": "K2PH4Se3O2",
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"updated_at": "2021-11-28T01:37:45.047000Z",
"spacegroup": 64
},
{
"id": "mp-867543",
"created_at": "2022-09-04T14:43:24.574927Z",
"structure_string": "Li14 Ni4 P14 O48\n1.0\n5.067770 0.000000 0.000000\n0.000000 12.217515 0.000000\n0.000000 1.865742 14.997540\nLi Ni P O\n14 4 14 48\ndirect\n0.272514 0.480666 0.057995 Li\n0.174171 0.112506 0.136182 Li\n0.727486 0.980666 0.057995 Li\n0.825829 0.612506 0.136182 Li\n0.843017 0.441289 0.407177 Li\n0.156983 0.941289 0.407177 Li\n0.298432 0.250000 0.500000 Li\n0.701568 0.750000 0.500000 Li\n0.843017 0.058711 0.592823 Li\n0.156983 0.558711 0.592823 Li\n0.174171 0.387494 0.863818 Li\n0.272514 0.019334 0.942005 Li\n0.825829 0.887494 0.863818 Li\n0.727486 0.519334 0.942005 Li\n0.361950 0.291221 0.284015 Ni\n0.638050 0.791221 0.284015 Ni\n0.361950 0.208779 0.715985 Ni\n0.638050 0.708779 0.715985 Ni\n0.556410 0.250000 0.000000 P\n0.443590 0.750000 0.000000 P\n0.865345 0.343914 0.138532 P\n0.134655 0.843914 0.138532 P\n0.620401 0.050215 0.272643 P\n0.379599 0.550215 0.272643 P\n0.853827 0.194152 0.393146 P\n0.146173 0.694152 0.393146 P\n0.853827 0.305848 0.606854 P\n0.146173 0.805848 0.606854 P\n0.620401 0.449785 0.727357 P\n0.379599 0.949785 0.727357 P\n0.865345 0.156086 0.861468 P\n0.134655 0.656086 0.861468 P\n0.408441 0.141722 0.015478 O\n0.591559 0.641722 0.015478 O\n0.759795 0.246923 0.081758 O\n0.868746 0.452797 0.076718 O\n0.240205 0.746923 0.081758 O\n0.131254 0.952797 0.076718 O\n0.135124 0.297414 0.168280 O\n0.742498 0.015959 0.188410 O\n0.676502 0.348987 0.215963 O\n0.864876 0.797414 0.168280 O\n0.257502 0.515959 0.188410 O\n0.393245 0.132857 0.247809 O\n0.323498 0.848987 0.215963 O\n0.606755 0.632857 0.247809 O\n0.863012 0.114909 0.314370 O\n0.136988 0.614909 0.314370 O\n0.037351 0.292359 0.360868 O\n0.467361 0.458139 0.344360 O\n0.566809 0.232646 0.401133 O\n0.962649 0.792359 0.360868 O\n0.532639 0.958139 0.344360 O\n0.433191 0.732646 0.401133 O\n0.967625 0.125824 0.475077 O\n0.032375 0.625824 0.475077 O\n0.967625 0.374176 0.524923 O\n0.032375 0.874176 0.524923 O\n0.566809 0.267354 0.598867 O\n0.467361 0.041861 0.655640 O\n0.037351 0.207641 0.639132 O\n0.433191 0.767354 0.598867 O\n0.532639 0.541861 0.655640 O\n0.962649 0.707641 0.639132 O\n0.863012 0.385091 0.685630 O\n0.136988 0.885091 0.685630 O\n0.393245 0.367143 0.752191 O\n0.676502 0.151013 0.784037 O\n0.606755 0.867143 0.752191 O\n0.742498 0.484041 0.811590 O\n0.135124 0.202586 0.831720 O\n0.323498 0.651013 0.784037 O\n0.257502 0.984041 0.811590 O\n0.864876 0.702586 0.831720 O\n0.868746 0.047203 0.923282 O\n0.759795 0.253077 0.918242 O\n0.131254 0.547203 0.923282 O\n0.240205 0.753077 0.918242 O\n0.408441 0.358278 0.984522 O\n0.591559 0.858278 0.984522 O\n",
"nsites": 80,
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"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.742380091290879,
"density_atomic": 0.08615295555444667,
"volume": 928.5810276055109,
"volume_molar": 6.990057069132291,
"formula_full": "Li14 Ni4 P14 O48",
"formula_reduced": "Li7Ni2P7O24",
"formula_anonymous": "A2B7C7D24",
"energy": -557.736346,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:17.425000Z",
"spacegroup": 13
},
{
"id": "mp-561507",
"created_at": "2022-09-04T14:40:04.790302Z",
"structure_string": "Ca4 Al6 O13\n1.0\n-4.313526 4.313526 4.313526\n4.313526 -4.313526 4.313526\n4.313526 4.313526 -4.313526\nCa Al O\n4 6 13\ndirect\n0.000000 0.682196 0.000000 Ca\n0.000000 0.000000 0.682196 Ca\n0.317804 0.317804 0.317804 Ca\n0.682196 0.000000 0.000000 Ca\n0.500000 0.250000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.500000 0.750000 Al\n0.544450 0.000000 0.257981 O\n0.455550 0.455550 0.713532 O\n0.257981 0.544450 0.000000 O\n0.713532 0.455550 0.455550 O\n0.000000 0.257981 0.544450 O\n0.742019 0.286468 0.742019 O\n0.000000 0.544450 0.257981 O\n0.286468 0.742019 0.742019 O\n0.742019 0.742019 0.286468 O\n0.257981 0.000000 0.544450 O\n0.544450 0.257981 0.000000 O\n0.455550 0.713532 0.455550 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 23,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ca-O",
"density": 2.742370881241091,
"density_atomic": 0.07164247558349514,
"volume": 321.0385991365533,
"volume_molar": 8.405824493015384,
"formula_full": "Ca4 Al6 O13",
"formula_reduced": "Ca4Al6O13",
"formula_anonymous": "A4B6C13",
"energy": -170.52559608,
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"updated_at": "2021-11-28T01:34:46.113000Z",
"spacegroup": 217
},
{
"id": "mp-699937",
"created_at": "2022-09-04T14:40:58.732312Z",
"structure_string": "K16 Mn16 Be24 F96\n1.0\n10.265938 0.000000 0.000000\n0.000000 10.234967 0.000000\n0.000000 0.017264 20.427818\nK Mn Be F\n16 16 24 96\ndirect\n0.563880 0.197978 0.969112 K\n0.302593 0.039515 0.656375 K\n0.785276 0.934954 0.851377 K\n0.935210 0.314758 0.716971 K\n0.285276 0.065046 0.148623 K\n0.699897 0.539830 0.099443 K\n0.687131 0.545327 0.603725 K\n0.063880 0.802022 0.030888 K\n0.553851 0.171405 0.476712 K\n0.435210 0.685242 0.283029 K\n0.927767 0.322544 0.220588 K\n0.427767 0.677456 0.779412 K\n0.199897 0.460170 0.900557 K\n0.053851 0.828595 0.523288 K\n0.802593 0.960485 0.343625 K\n0.187131 0.454673 0.396275 K\n0.156019 0.099506 0.333266 Mn\n0.848961 0.585990 0.923766 Mn\n0.083942 0.683932 0.700675 Mn\n0.425464 0.844817 0.950168 Mn\n0.896220 0.191656 0.540963 Mn\n0.575514 0.325468 0.788813 Mn\n0.633181 0.899886 0.168029 Mn\n0.583942 0.316068 0.299325 Mn\n0.925464 0.155183 0.049832 Mn\n0.348961 0.414010 0.076234 Mn\n0.338294 0.388576 0.584726 Mn\n0.656019 0.900494 0.666734 Mn\n0.838294 0.611424 0.415274 Mn\n0.396220 0.808344 0.459037 Mn\n0.075514 0.674532 0.211187 Mn\n0.133181 0.100114 0.831971 Mn\n0.247091 0.381039 0.739035 Be\n0.622681 0.215847 0.133397 Be\n0.455307 0.012423 0.805865 Be\n0.731909 0.869743 0.014717 Be\n0.955307 0.987577 0.194135 Be\n0.959062 0.992825 0.686433 Be\n0.862645 0.270120 0.888682 Be\n0.122092 0.785864 0.361494 Be\n0.034409 0.481998 0.065459 Be\n0.534409 0.518002 0.934541 Be\n0.622092 0.214136 0.638506 Be\n0.872589 0.289244 0.383033 Be\n0.541666 0.503564 0.447724 Be\n0.231909 0.130257 0.985283 Be\n0.041666 0.496436 0.552276 Be\n0.362645 0.729880 0.111318 Be\n0.763461 0.616307 0.757944 Be\n0.122681 0.784153 0.866603 Be\n0.728177 0.883148 0.509594 Be\n0.263461 0.383693 0.242056 Be\n0.228177 0.116852 0.490406 Be\n0.372589 0.710756 0.616967 Be\n0.747091 0.618961 0.260965 Be\n0.459062 0.007175 0.313567 Be\n0.305108 0.015864 0.794057 F\n0.181169 0.518697 0.747065 F\n0.501303 0.147990 0.831808 F\n0.675989 0.491589 0.960814 F\n0.723015 0.272488 0.589236 F\n0.591226 0.070649 0.617408 F\n0.560673 0.401543 0.392047 F\n0.687538 0.800054 0.078712 F\n0.933184 0.406189 0.889907 F\n0.581497 0.887599 0.488397 F\n0.800014 0.773068 0.965628 F\n0.897401 0.597037 0.722594 F\n0.462258 0.622468 0.421686 F\n0.119995 0.768223 0.791692 F\n0.495942 0.902347 0.854944 F\n0.619995 0.231777 0.208308 F\n0.673270 0.224106 0.710540 F\n0.285214 0.974182 0.494143 F\n0.432427 0.448840 0.980566 F\n0.805108 0.984136 0.205943 F\n0.513751 0.666813 0.930849 F\n0.785214 0.025818 0.505857 F\n0.495189 0.796848 0.626809 F\n0.317723 0.729050 0.546786 F\n0.495082 0.295039 0.633154 F\n0.113604 0.064898 0.020945 F\n0.893814 0.604944 0.245034 F\n0.393814 0.395056 0.754966 F\n0.072019 0.924880 0.883428 F\n0.091226 0.929351 0.382592 F\n0.678909 0.722346 0.722223 F\n0.681169 0.481303 0.252935 F\n0.687019 0.485081 0.748090 F\n0.510828 0.459424 0.865296 F\n0.060673 0.598457 0.607953 F\n0.826120 0.958602 0.720646 F\n0.724158 0.674236 0.331393 F\n0.520279 0.133137 0.343837 F\n0.177413 0.289942 0.790138 F\n0.763632 0.241444 0.106037 F\n0.187019 0.514919 0.251910 F\n0.272692 0.757112 0.670522 F\n0.010828 0.540576 0.134704 F\n0.279269 0.343655 0.168728 F\n0.326120 0.041398 0.279354 F\n0.250665 0.175536 0.420336 F\n0.933650 0.098158 0.632239 F\n0.178909 0.277654 0.277777 F\n0.311125 0.196506 0.541543 F\n0.056887 0.056166 0.735581 F\n0.962258 0.377532 0.578314 F\n0.397401 0.402963 0.277406 F\n0.001303 0.852010 0.168192 F\n0.177583 0.448350 0.526800 F\n0.339124 0.028176 0.966207 F\n0.779269 0.656345 0.831272 F\n0.034415 0.678911 0.901868 F\n0.750665 0.824464 0.579664 F\n0.223015 0.727512 0.410764 F\n0.020279 0.866863 0.656163 F\n0.938806 0.169598 0.845408 F\n0.613604 0.935102 0.979055 F\n0.811125 0.803494 0.458457 F\n0.932427 0.551160 0.019434 F\n0.839124 0.971824 0.033793 F\n0.013751 0.333187 0.069151 F\n0.175989 0.508411 0.039186 F\n0.226585 0.717111 0.143842 F\n0.019934 0.026622 0.260624 F\n0.263632 0.758556 0.893963 F\n0.995942 0.097653 0.145056 F\n0.677583 0.551650 0.473200 F\n0.433184 0.593811 0.110093 F\n0.995082 0.704961 0.366846 F\n0.995189 0.203152 0.373191 F\n0.534415 0.321089 0.098132 F\n0.224158 0.325764 0.668607 F\n0.556887 0.943834 0.264419 F\n0.572019 0.075120 0.116572 F\n0.841195 0.212020 0.958914 F\n0.438806 0.830402 0.154592 F\n0.519934 0.973378 0.739376 F\n0.726585 0.282889 0.856158 F\n0.772692 0.242888 0.329478 F\n0.470308 0.431367 0.505160 F\n0.173270 0.775894 0.289460 F\n0.677413 0.710058 0.209862 F\n0.909612 0.435463 0.370858 F\n0.300014 0.226932 0.034372 F\n0.970308 0.568633 0.494840 F\n0.081497 0.112401 0.511603 F\n0.187538 0.199946 0.921288 F\n0.433650 0.901842 0.367761 F\n0.409612 0.564537 0.629142 F\n0.341195 0.787980 0.041086 F\n0.817723 0.270950 0.453214 F\n",
"nsites": 152,
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"elements": [
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"Mn",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mn",
"density": 2.7423573268605357,
"density_atomic": 0.070816836831246,
"volume": 2146.3822277491804,
"volume_molar": 8.503826250176278,
"formula_full": "K16 Mn16 Be24 F96",
"formula_reduced": "K2Mn2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -939.08087855,
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"updated_at": "2021-11-28T01:35:09.784000Z",
"spacegroup": 4
},
{
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"created_at": "2022-09-04T14:41:18.906310Z",
"structure_string": "K2 Mg6 Si8 O24\n1.0\n4.578395 2.658496 0.000000\n-4.578395 2.658496 0.000000\n0.000000 1.799377 20.713975\nK Mg Si O\n2 6 8 24\ndirect\n0.585935 0.414065 0.250000 K\n0.414065 0.585935 0.750000 K\n0.663756 0.829064 0.999953 Mg\n0.336244 0.170936 0.000047 Mg\n0.170936 0.336244 0.500047 Mg\n0.829064 0.663756 0.499953 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.287858 0.781187 0.133124 Si\n0.712142 0.218813 0.866876 Si\n0.218813 0.712142 0.366876 Si\n0.781187 0.287858 0.633124 Si\n0.888342 0.047651 0.366763 Si\n0.111658 0.952349 0.633237 Si\n0.952349 0.111658 0.133237 Si\n0.047651 0.888342 0.866763 Si\n0.861036 0.030403 0.444333 O\n0.138964 0.969597 0.555667 O\n0.969597 0.138964 0.055667 O\n0.030403 0.861036 0.944333 O\n0.563666 0.888160 0.336636 O\n0.436334 0.111840 0.663364 O\n0.111840 0.436334 0.163364 O\n0.888160 0.563666 0.836636 O\n0.309711 0.818851 0.055494 O\n0.690289 0.181149 0.944506 O\n0.181149 0.690289 0.444506 O\n0.818851 0.309711 0.555494 O\n0.608974 0.932286 0.164741 O\n0.391026 0.067714 0.835259 O\n0.067714 0.391026 0.335259 O\n0.932286 0.608974 0.664741 O\n0.515211 0.357910 0.452619 O\n0.484789 0.642090 0.547381 O\n0.642090 0.484789 0.047381 O\n0.357910 0.515211 0.952619 O\n0.109320 0.935850 0.165023 O\n0.890680 0.064150 0.834977 O\n0.064150 0.890680 0.334977 O\n0.935850 0.109320 0.665023 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.742161108193402,
"density_atomic": 0.07932631461916137,
"volume": 504.2462919402781,
"volume_molar": 7.591605369431022,
"formula_full": "K2 Mg6 Si8 O24",
"formula_reduced": "KMg3(SiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -295.88430424,
"energy_per_atom": -7.3971076060000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.39630424,
"band_gap": 1.0016000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.000075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.372000Z",
"spacegroup": 15
},
{
"id": "mp-24081",
"created_at": "2022-09-04T14:42:25.581713Z",
"structure_string": "Sc2 H2 Cl2\n1.0\n9.296586 -1.755061 0.000000\n9.296586 1.755061 0.000000\n8.965256 0.000000 3.021744\nSc H Cl\n2 2 2\ndirect\n0.878659 0.878659 0.878659 Sc\n0.121341 0.121341 0.121341 Sc\n0.806369 0.806369 0.806369 H\n0.193631 0.193631 0.193631 H\n0.396422 0.396422 0.396422 Cl\n0.603578 0.603578 0.603578 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sc",
"H",
"Cl"
],
"chemical_system": "Cl-H-Sc",
"density": 2.74214255411043,
"density_atomic": 0.06084822015918398,
"volume": 98.60600662276569,
"volume_molar": 9.896987527729786,
"formula_full": "Sc2 H2 Cl2",
"formula_reduced": "ScHCl",
"formula_anonymous": "ABC",
"energy": -32.89260883,
"energy_per_atom": -5.482101471666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.306608829999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.386000Z",
"spacegroup": 166
}
]
}