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{
"id": "mp-754806",
"created_at": "2022-09-04T14:48:08.176689Z",
"structure_string": "Ni5 O6\n1.0\n4.373540 2.618770 0.000000\n-4.373540 2.618770 0.000000\n0.000000 1.915508 4.836285\nNi O\n5 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.661030 0.338970 0.000000 Ni\n0.830147 0.169853 0.500000 Ni\n0.169853 0.830147 0.500000 Ni\n0.338970 0.661030 0.000000 Ni\n0.402850 0.034095 0.766513 O\n0.743770 0.743770 0.785200 O\n0.034095 0.402850 0.766513 O\n0.597150 0.965905 0.233487 O\n0.256230 0.256230 0.214800 O\n0.965905 0.597150 0.233487 O\n",
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{
"id": "mp-1517738",
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"structure_string": "Ca1 Zn1 Sn1 W1 O6\n1.0\n0.000000 -4.008987 -4.008987\n4.008987 0.000000 -4.008987\n4.008987 -4.008987 0.000000\nCa Zn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742166 0.257835 0.257835 O\n0.257835 0.742166 0.742166 O\n0.742166 0.257835 0.742166 O\n0.257835 0.742166 0.257835 O\n0.742166 0.742166 0.257835 O\n0.257835 0.257835 0.742166 O\n",
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"formula_full": "Ca1 Zn1 Sn1 W1 O6",
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},
{
"id": "mp-9361",
"created_at": "2022-09-04T14:47:30.414800Z",
"structure_string": "Rb1 La1 S2\n1.0\n7.782035 -2.163162 0.000000\n7.782035 2.163162 0.000000\n7.180743 0.000000 3.698142\nRb La S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 La\n0.767527 0.767527 0.767527 S\n0.232473 0.232473 0.232473 S\n",
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"formula_full": "Rb1 La1 S2",
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"spacegroup": 166
},
{
"id": "mp-29306",
"created_at": "2022-09-04T14:47:56.019393Z",
"structure_string": "B20 H16 N8\n1.0\n3.448050 8.835749 0.000000\n-3.448050 8.835749 0.000000\n0.000000 7.621933 8.894130\nB H N\n20 16 8\ndirect\n0.654979 0.474068 0.206725 B\n0.270098 0.660755 0.899599 B\n0.729902 0.339245 0.100401 B\n0.660755 0.270098 0.399599 B\n0.525932 0.345021 0.293275 B\n0.345021 0.525932 0.793275 B\n0.317318 0.854284 0.782289 B\n0.948129 0.262374 0.127286 B\n0.737626 0.051871 0.372714 B\n0.051871 0.737626 0.872714 B\n0.262374 0.948129 0.627286 B\n0.953594 0.059722 0.319559 B\n0.940278 0.046406 0.180441 B\n0.046406 0.940278 0.680441 B\n0.059722 0.953594 0.819559 B\n0.854284 0.317318 0.282289 B\n0.682682 0.145716 0.217711 B\n0.145716 0.682682 0.717711 B\n0.339245 0.729902 0.600401 B\n0.474068 0.654979 0.706725 B\n0.564131 0.294089 0.521353 H\n0.909619 0.720049 0.977218 H\n0.279951 0.090381 0.522782 H\n0.100487 0.909603 0.373418 H\n0.090397 0.899513 0.126582 H\n0.899513 0.090397 0.626582 H\n0.909603 0.100487 0.873418 H\n0.668053 0.552551 0.667893 H\n0.447449 0.331947 0.832107 H\n0.331947 0.447449 0.332107 H\n0.552551 0.668053 0.167893 H\n0.294089 0.564131 0.021353 H\n0.090381 0.279951 0.022782 H\n0.435869 0.705911 0.478647 H\n0.705911 0.435869 0.978647 H\n0.720049 0.909619 0.477218 H\n0.969202 0.451215 0.326497 N\n0.548785 0.030798 0.173503 N\n0.030798 0.548785 0.673503 N\n0.451215 0.969202 0.826497 N\n0.919996 0.390942 0.307467 N\n0.080004 0.609058 0.692533 N\n0.390942 0.919996 0.807467 N\n0.609058 0.080004 0.192533 N\n",
"nsites": 44,
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"elements": [
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"density": 1.0552677200275244,
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"formula_full": "B20 H16 N8",
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"energy": -262.17882033,
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"spacegroup": 15
},
{
"id": "mp-775205",
"created_at": "2022-09-04T14:47:59.501723Z",
"structure_string": "Li12 Mn4 P8 H4 O32\n1.0\n-2.276739 6.193602 4.668286\n-2.140372 -6.384862 4.573279\n8.016228 -0.126265 4.925001\nLi Mn P H O\n12 4 8 4 32\ndirect\n0.250275 0.750133 0.999923 Li\n0.750253 0.250136 0.999905 Li\n0.500169 0.000034 0.499868 Li\n0.000359 0.500172 0.499861 Li\n0.628835 0.869205 0.123378 Li\n0.128798 0.369120 0.123281 Li\n0.878876 0.119181 0.623270 Li\n0.378769 0.619179 0.623389 Li\n0.121202 0.880587 0.376737 Li\n0.621194 0.380650 0.376653 Li\n0.371141 0.130590 0.876820 Li\n0.871242 0.630567 0.876704 Li\n0.499950 0.500171 0.000003 Mn\n0.749915 0.750111 0.500224 Mn\n0.999947 0.000159 0.999995 Mn\n0.250018 0.250151 0.500029 Mn\n0.355214 0.105732 0.181259 P\n0.855163 0.605696 0.181329 P\n0.605119 0.355661 0.681363 P\n0.105221 0.855705 0.681292 P\n0.394639 0.644341 0.318861 P\n0.894667 0.144328 0.318856 P\n0.644694 0.894344 0.818829 P\n0.144603 0.394388 0.818805 P\n0.124545 0.624753 0.249465 H\n0.624685 0.124835 0.249648 H\n0.374717 0.874849 0.749644 H\n0.874430 0.374713 0.749388 H\n0.342315 0.285210 0.125677 O\n0.842331 0.785163 0.125700 O\n0.592302 0.535139 0.625741 O\n0.092355 0.035179 0.625687 O\n0.407862 0.464869 0.374352 O\n0.907814 0.964858 0.374376 O\n0.657849 0.714876 0.874352 O\n0.157819 0.214916 0.874343 O\n0.544999 0.085471 0.148637 O\n0.044991 0.585434 0.148681 O\n0.794965 0.335428 0.648712 O\n0.295000 0.835479 0.648637 O\n0.205086 0.664533 0.351566 O\n0.705054 0.164496 0.351537 O\n0.455099 0.914519 0.851525 O\n0.955075 0.414521 0.851594 O\n0.237701 0.974127 0.102066 O\n0.737598 0.474099 0.102203 O\n0.487633 0.224066 0.602185 O\n0.987609 0.724053 0.602212 O\n0.512528 0.775987 0.397826 O\n0.012480 0.275996 0.397839 O\n0.762570 0.026033 0.897744 O\n0.262574 0.526067 0.897690 O\n0.433498 0.676169 0.153869 O\n0.933456 0.176045 0.153863 O\n0.683468 0.926107 0.653831 O\n0.183436 0.426100 0.653793 O\n0.316437 0.073869 0.346193 O\n0.816500 0.573920 0.346260 O\n0.566440 0.323869 0.846295 O\n0.066516 0.823914 0.846235 O\n",
"nsites": 60,
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"elements": [
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],
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"volume": 602.8236584033782,
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"formula_full": "Li12 Mn4 P8 H4 O32",
"formula_reduced": "Li3MnP2HO8",
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"energy": -425.57891191,
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"updated_at": "2021-11-28T01:38:28.887000Z",
"spacegroup": 2
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{
"id": "mp-1214733",
"created_at": "2022-09-04T14:47:56.110117Z",
"structure_string": "As2 H16 N2 O8\n1.0\n-4.406925 4.406925 4.076022\n4.406925 -4.406925 4.076022\n4.406925 4.406925 -4.076022\nAs H N O\n2 16 2 8\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.750000 0.500000 As\n0.580305 0.178717 0.401412 H\n0.777305 0.178893 0.598588 H\n0.821107 0.419695 0.598413 H\n0.669695 0.571107 0.098413 H\n0.821283 0.222695 0.401587 H\n0.472695 0.571283 0.901587 H\n0.428893 0.527305 0.098588 H\n0.428717 0.330305 0.901412 H\n0.503587 0.648623 0.429268 H\n0.219355 0.074319 0.570732 H\n0.925681 0.496413 0.145036 H\n0.746413 0.675681 0.645036 H\n0.351377 0.780645 0.854964 H\n0.030645 0.101377 0.354964 H\n0.324319 0.969355 0.070732 H\n0.898623 0.253587 0.929268 H\n0.500000 0.500000 0.000000 N\n0.750000 0.250000 0.500000 N\n0.314402 0.076416 0.175492 O\n0.900925 0.138910 0.824508 O\n0.861090 0.685598 0.762014 O\n0.935598 0.611090 0.262014 O\n0.923584 0.099075 0.237986 O\n0.349075 0.673584 0.737986 O\n0.388910 0.650925 0.324508 O\n0.326416 0.064402 0.675492 O\n",
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{
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"created_at": "2022-09-04T14:47:38.681548Z",
"structure_string": "Mo8 O12\n1.0\n1.643660 -5.423361 0.000000\n1.643660 5.423361 0.000000\n0.000000 0.000000 16.224853\nMo O\n8 12\ndirect\n0.632844 0.367156 0.045338 Mo\n0.367156 0.632844 0.954662 Mo\n0.632844 0.367156 0.454662 Mo\n0.367156 0.632844 0.545338 Mo\n0.099932 0.900068 0.643562 Mo\n0.900068 0.099932 0.356438 Mo\n0.900068 0.099932 0.143562 Mo\n0.099932 0.900068 0.856438 Mo\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.482534 0.517466 0.852421 O\n0.517466 0.482534 0.147579 O\n0.517466 0.482534 0.352421 O\n0.482534 0.517466 0.647579 O\n0.741070 0.258930 0.926710 O\n0.258930 0.741070 0.073290 O\n0.258930 0.741070 0.426710 O\n0.741070 0.258930 0.573290 O\n0.186295 0.813705 0.750000 O\n0.813705 0.186295 0.250000 O\n",
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"volume": 289.2619212503938,
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"formula_full": "Mo8 O12",
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{
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"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.079911 -0.097931 0.000100\n-0.114317 10.400900 2.009178\n-0.000006 0.000292 4.017042\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.241408 0.969517 0.012396 Ba\n0.758692 0.038208 0.979008 Ba\n0.430446 0.558984 0.218462 Mg\n0.056819 0.266068 0.364939 Nb\n0.216587 0.452214 0.771814 Nb\n0.448587 0.260221 0.367855 Nb\n0.564467 0.745653 0.624902 Nb\n0.769443 0.525952 0.234690 Nb\n0.931246 0.727912 0.633744 Nb\n0.746311 0.587391 0.703933 N\n0.915476 0.405946 0.294808 N\n0.072560 0.861918 0.566142 O\n0.093295 0.269413 0.863217 O\n0.084262 0.581779 0.706877 O\n0.257776 0.429061 0.283366 O\n0.262070 0.158855 0.418371 O\n0.398930 0.587125 0.704358 O\n0.411112 0.294820 0.850458 O\n0.428142 0.874831 0.559667 O\n0.583861 0.134801 0.430678 O\n0.566019 0.714287 0.140557 O\n0.579040 0.422296 0.286634 O\n0.746531 0.852508 0.571607 O\n0.903409 0.707723 0.143782 O\n0.929633 0.124288 0.436100 O\n",
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{
"id": "mp-1520310",
"created_at": "2022-09-04T14:47:55.176525Z",
"structure_string": "K1 Sm1 Hf1 Sn1 O6\n1.0\n0.000000 -4.095033 -4.095033\n4.095033 0.000000 -4.095033\n4.095033 -4.095033 0.000000\nK Sm Hf Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sm\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749758 0.250242 0.250242 O\n0.250242 0.749758 0.749758 O\n0.749758 0.250242 0.749758 O\n0.250242 0.749758 0.250242 O\n0.749758 0.749758 0.250242 O\n0.250242 0.250242 0.749758 O\n",
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{
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},
{
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{
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]
}