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{
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"results": [
{
"id": "mp-762163",
"created_at": "2022-09-04T14:42:09.440676Z",
"structure_string": "Li3 Ti1 Mn2 O6\n1.0\n0.000015 -1.548271 2.531430\n-3.430518 -4.145592 -2.535765\n6.312841 -3.077647 -0.143249\nLi Ti Mn O\n3 1 2 6\ndirect\n0.333237 0.833380 0.333525 Li\n0.993550 0.507714 0.012944 Li\n0.673126 0.158818 0.653707 Li\n0.333078 0.333345 0.333850 Ti\n0.664392 0.674929 0.671195 Mn\n0.002354 0.992054 0.995320 Mn\n0.482830 0.244610 0.034250 O\n0.184072 0.421176 0.631923 O\n0.168435 0.907272 0.662964 O\n0.498128 0.760199 0.003926 O\n0.837495 0.555491 0.324989 O\n0.829301 0.111009 0.341410 O\n",
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"volume": 118.5206184648257,
"volume_molar": 5.947898727978629,
"formula_full": "Li3 Ti1 Mn2 O6",
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"updated_at": "2021-11-28T01:35:40.778000Z",
"spacegroup": 12
},
{
"id": "mp-635425",
"created_at": "2022-09-04T14:43:13.952507Z",
"structure_string": "Al2 F6\n1.0\n3.459237 0.000000 0.000000\n1.722733 4.504070 0.000000\n1.715186 1.024638 5.071234\nAl F\n2 6\ndirect\n0.285781 0.493672 0.504957 Al\n0.300011 0.871151 0.994358 Al\n0.197427 0.282702 0.833431 F\n0.468646 0.774983 0.688274 F\n0.780878 0.902289 0.004491 F\n0.847437 0.370427 0.483891 F\n0.107820 0.884364 0.346772 F\n0.457728 0.463275 0.156690 F\n",
"nsites": 8,
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"elements": [
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"F"
],
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"formula_full": "Al2 F6",
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"updated_at": "2021-11-28T01:36:11.783000Z",
"spacegroup": 1
},
{
"id": "mp-1275837",
"created_at": "2022-09-04T14:45:06.218763Z",
"structure_string": "Ca1 Co4 Cu3 O12\n1.0\n-2.999088 5.184992 -2.131440\n2.991653 5.170252 2.105409\n5.996901 0.000990 -2.127084\nCa Co Cu O\n1 4 3 12\ndirect\n0.999996 0.000004 0.999994 Ca\n0.499998 0.500002 0.499997 Co\n0.500000 0.000000 0.000001 Co\n0.999998 0.500000 0.000002 Co\n0.999999 0.999999 0.499998 Co\n0.500008 0.999996 0.499997 Cu\n0.000009 0.499995 0.500011 Cu\n0.500002 0.499999 0.000005 Cu\n0.170401 0.138181 0.693347 O\n0.829600 0.861813 0.306657 O\n0.173623 0.516534 0.314476 O\n0.309422 0.174265 0.140485 O\n0.859927 0.309721 0.167973 O\n0.515165 0.305750 0.834577 O\n0.685422 0.175914 0.519399 O\n0.140073 0.690278 0.832028 O\n0.826373 0.483466 0.685524 O\n0.690573 0.825740 0.859507 O\n0.484833 0.694253 0.165426 O\n0.314578 0.824089 0.480597 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O",
"density": 5.535228839905819,
"density_atomic": 0.10125097878613266,
"volume": 197.52895468047763,
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"formula_full": "Ca1 Co4 Cu3 O12",
"formula_reduced": "CaCo4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -128.5305244,
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"energy_uncorrected": -113.7345244,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:53.369000Z",
"spacegroup": 148
},
{
"id": "mp-1195558",
"created_at": "2022-09-04T14:39:27.711558Z",
"structure_string": "Zn2 H60 N32\n1.0\n-9.114314 0.000000 1.877525\n-0.006767 0.000000 -9.694682\n0.000000 -10.505255 0.000000\nZn H N\n2 60 32\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.268111 0.592463 0.116000 H\n0.768111 0.092463 0.384000 H\n0.731889 0.407537 0.884000 H\n0.231889 0.907537 0.616000 H\n0.272961 0.633970 0.964270 H\n0.772961 0.133970 0.535730 H\n0.727039 0.366030 0.035730 H\n0.227039 0.866030 0.464270 H\n0.199700 0.470046 0.009353 H\n0.699700 0.970046 0.490647 H\n0.800300 0.529954 0.990647 H\n0.300300 0.029954 0.509353 H\n0.507617 0.443695 0.742310 H\n0.007617 0.943695 0.757690 H\n0.492383 0.556305 0.257690 H\n0.992383 0.056305 0.242310 H\n0.338323 0.460822 0.772727 H\n0.838323 0.960822 0.727273 H\n0.661677 0.539178 0.227273 H\n0.161677 0.039178 0.272727 H\n0.390217 0.310871 0.806519 H\n0.890217 0.810871 0.693481 H\n0.609783 0.689129 0.193481 H\n0.109783 0.189129 0.306519 H\n0.352780 0.312386 0.168257 H\n0.852780 0.812386 0.331743 H\n0.647220 0.687614 0.831743 H\n0.147220 0.187614 0.668257 H\n0.346672 0.228740 0.030085 H\n0.846672 0.728740 0.469915 H\n0.653328 0.771260 0.969915 H\n0.153328 0.271260 0.530085 H\n0.493633 0.244712 0.120764 H\n0.993633 0.744712 0.379236 H\n0.506367 0.755288 0.879236 H\n0.006367 0.255288 0.620764 H\n0.957803 0.253457 0.031852 H\n0.457803 0.753457 0.468148 H\n0.042197 0.746543 0.968148 H\n0.542197 0.246543 0.531852 H\n0.986407 0.314821 0.887604 H\n0.486407 0.814821 0.612396 H\n0.013593 0.685179 0.112396 H\n0.513593 0.185179 0.387604 H\n0.086050 0.207342 0.942854 H\n0.586050 0.707342 0.557146 H\n0.913950 0.792658 0.057146 H\n0.413950 0.292658 0.442854 H\n0.068152 0.523665 0.716087 H\n0.568152 0.023665 0.783913 H\n0.931848 0.476335 0.283913 H\n0.431848 0.976335 0.216087 H\n0.196640 0.665818 0.737458 H\n0.696640 0.165818 0.762542 H\n0.803360 0.334182 0.262542 H\n0.303360 0.834182 0.237458 H\n0.185152 0.578512 0.602671 H\n0.685152 0.078512 0.897329 H\n0.814848 0.421488 0.397329 H\n0.314848 0.921488 0.102671 H\n0.251586 0.409024 0.355164 N\n0.751586 0.909024 0.144836 N\n0.748414 0.590976 0.644836 N\n0.248414 0.090976 0.855164 N\n0.225234 0.523677 0.348979 N\n0.725234 0.023677 0.151021 N\n0.774766 0.476323 0.651021 N\n0.274766 0.976323 0.848979 N\n0.199402 0.638957 0.341386 N\n0.699402 0.138957 0.158614 N\n0.800598 0.361043 0.658614 N\n0.300598 0.861043 0.841386 N\n0.284151 0.555746 0.026777 N\n0.784151 0.055746 0.473223 N\n0.715849 0.444254 0.973223 N\n0.215849 0.944254 0.526777 N\n0.424340 0.418190 0.806849 N\n0.924340 0.918190 0.693151 N\n0.575660 0.581810 0.193151 N\n0.075660 0.081810 0.306849 N\n0.413609 0.295838 0.090524 N\n0.913609 0.795838 0.409476 N\n0.586391 0.704162 0.909476 N\n0.086391 0.204162 0.590524 N\n0.038857 0.290470 0.967486 N\n0.538857 0.790470 0.532514 N\n0.961143 0.709530 0.032514 N\n0.461143 0.209530 0.467486 N\n0.176261 0.566287 0.699261 N\n0.676261 0.066287 0.800739 N\n0.823739 0.433713 0.300739 N\n0.323739 0.933713 0.199261 N\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Zn",
"H",
"N"
],
"chemical_system": "H-N-Zn",
"density": 1.143849869479641,
"density_atomic": 0.10125145157053111,
"volume": 928.3817519842686,
"volume_molar": 5.94770807389859,
"formula_full": "Zn2 H60 N32",
"formula_reduced": "Zn(H15N8)2",
"formula_anonymous": "AB16C30",
"energy": -508.05243455,
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"updated_at": "2021-11-28T01:34:33.614000Z",
"spacegroup": 14
},
{
"id": "mp-685863",
"created_at": "2022-09-04T14:42:44.490981Z",
"structure_string": "Li24 Si6 O24\n1.0\n5.282175 0.000000 0.000000\n-0.035318 5.533236 0.000000\n-0.047112 -0.670820 18.247132\nLi Si O\n24 6 24\ndirect\n0.185509 0.987492 0.904943 Li\n0.116190 0.897233 0.544766 Li\n0.189951 0.968504 0.234819 Li\n0.367968 0.843305 0.673485 Li\n0.483467 0.820371 0.417769 Li\n0.517277 0.685405 0.799110 Li\n0.464920 0.830559 0.094444 Li\n0.785096 0.168748 0.662904 Li\n0.655402 0.168541 0.983903 Li\n0.781883 0.157895 0.316488 Li\n0.791640 0.183913 0.838554 Li\n0.653488 0.153332 0.506334 Li\n0.758432 0.168487 0.169324 Li\n0.965897 0.864489 0.748846 Li\n0.820420 0.555906 0.423382 Li\n0.831489 0.592231 0.088978 Li\n0.023826 0.952140 0.058780 Li\n0.025062 0.910508 0.398356 Li\n0.067390 0.547134 0.844627 Li\n0.082011 0.492591 0.646454 Li\n0.145294 0.468427 0.965808 Li\n0.136974 0.411113 0.523901 Li\n0.088434 0.526243 0.311035 Li\n0.131239 0.465743 0.189382 Li\n0.317561 0.282321 0.403029 Si\n0.302761 0.292147 0.747883 Si\n0.331790 0.300807 0.077674 Si\n0.669959 0.683342 0.926856 Si\n0.652968 0.661032 0.577917 Si\n0.654588 0.670942 0.251291 Si\n0.163088 0.189813 0.820166 O\n0.180022 0.148269 0.674809 O\n0.241527 0.110411 0.472857 O\n0.179494 0.158345 0.330790 O\n0.207135 0.138953 0.142733 O\n0.259915 0.157306 0.999709 O\n0.194492 0.556311 0.417734 O\n0.219750 0.589080 0.742511 O\n0.199783 0.571413 0.080403 O\n0.366526 0.672392 0.905509 O\n0.345388 0.655516 0.251344 O\n0.340127 0.641406 0.580329 O\n0.610262 0.282708 0.752096 O\n0.625592 0.282246 0.405158 O\n0.638475 0.310802 0.083841 O\n0.805666 0.416695 0.923866 O\n0.800998 0.396931 0.574958 O\n0.807876 0.411141 0.244319 O\n0.738493 0.813784 0.653404 O\n0.747560 0.805070 0.503634 O\n0.754609 0.791241 0.332628 O\n0.729375 0.821606 0.006875 O\n0.805279 0.826083 0.856947 O\n0.746683 0.827577 0.180339 O\n",
"nsites": 54,
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"elements": [
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"Si",
"O"
],
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"density": 2.2389339638318244,
"density_atomic": 0.10125282913378415,
"volume": 533.3184313166247,
"volume_molar": 5.947627154242789,
"formula_full": "Li24 Si6 O24",
"formula_reduced": "Li4SiO4",
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"energy": -339.33330867,
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"spacegroup": 1
},
{
"id": "mp-1037325",
"created_at": "2022-09-04T14:44:11.676657Z",
"structure_string": "Mg30 Cu1 Sn1 O32\n1.0\n8.583624 0.000000 0.000000\n0.000000 8.583624 0.000000\n0.000000 0.000000 8.578742\nMg Cu Sn O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.241611 0.241611 0.000000 Mg\n0.758389 0.241611 0.000000 Mg\n0.241611 0.758389 0.000000 Mg\n0.758389 0.758389 0.000000 Mg\n0.248237 0.248237 0.500000 Mg\n0.751763 0.248237 0.500000 Mg\n0.248237 0.751763 0.500000 Mg\n0.751763 0.751763 0.500000 Mg\n0.246693 0.000000 0.248355 Mg\n0.753307 0.000000 0.248355 Mg\n0.243774 0.500000 0.254666 Mg\n0.756226 0.500000 0.254666 Mg\n0.246693 0.000000 0.751645 Mg\n0.753307 0.000000 0.751645 Mg\n0.243774 0.500000 0.745334 Mg\n0.756226 0.500000 0.745334 Mg\n0.000000 0.246693 0.248355 Mg\n0.500000 0.243774 0.254666 Mg\n0.000000 0.753307 0.248355 Mg\n0.500000 0.756226 0.254666 Mg\n0.000000 0.246693 0.751645 Mg\n0.500000 0.243774 0.745334 Mg\n0.000000 0.753307 0.751645 Mg\n0.500000 0.756226 0.745334 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.262561 O\n0.500000 0.000000 0.253029 O\n0.000000 0.500000 0.253029 O\n0.500000 0.500000 0.259899 O\n0.000000 0.000000 0.737439 O\n0.500000 0.000000 0.746971 O\n0.000000 0.500000 0.746971 O\n0.500000 0.500000 0.740101 O\n0.250692 0.250692 0.249215 O\n0.749308 0.250692 0.249215 O\n0.250692 0.749308 0.249215 O\n0.749308 0.749308 0.249215 O\n0.250692 0.250692 0.750785 O\n0.749308 0.250692 0.750785 O\n0.250692 0.749308 0.750785 O\n0.749308 0.749308 0.750785 O\n0.263110 0.000000 0.000000 O\n0.736890 0.000000 0.000000 O\n0.242655 0.500000 0.000000 O\n0.757345 0.500000 0.000000 O\n0.252126 0.000000 0.500000 O\n0.747874 0.000000 0.500000 O\n0.249919 0.500000 0.500000 O\n0.750081 0.500000 0.500000 O\n0.000000 0.263110 0.000000 O\n0.500000 0.242655 0.000000 O\n0.000000 0.736890 0.000000 O\n0.500000 0.757345 0.000000 O\n0.000000 0.252126 0.500000 O\n0.500000 0.249919 0.500000 O\n0.000000 0.747874 0.500000 O\n0.500000 0.750081 0.500000 O\n",
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"volume": 632.0697086715417,
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"formula_full": "Mg30 Cu1 Sn1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -399.75013753,
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"updated_at": "2021-11-28T01:36:32.602000Z",
"spacegroup": 123
},
{
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