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{
"id": "mp-17426",
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"structure_string": "Er8 W4 O24\n1.0\n5.238950 0.000000 0.000000\n0.000000 9.103760 0.000000\n0.000000 0.000000 9.928685\nEr W O\n8 4 24\ndirect\n0.485070 0.603804 0.534551 Er\n0.985070 0.896196 0.465449 Er\n0.514930 0.103804 0.965449 Er\n0.014930 0.396196 0.034551 Er\n0.958636 0.781272 0.871342 Er\n0.458636 0.718728 0.128658 Er\n0.041364 0.281272 0.628658 Er\n0.541364 0.218728 0.371342 Er\n0.462835 0.995630 0.652269 W\n0.962835 0.504370 0.347731 W\n0.537165 0.495630 0.847731 W\n0.037165 0.004370 0.152269 W\n0.254366 0.088544 0.504035 O\n0.754366 0.411456 0.495965 O\n0.745634 0.588544 0.995965 O\n0.245634 0.911456 0.004035 O\n0.735089 0.116829 0.568823 O\n0.235089 0.383171 0.431177 O\n0.264911 0.616829 0.931177 O\n0.764911 0.883171 0.068823 O\n0.592940 0.842173 0.531843 O\n0.092940 0.657827 0.468157 O\n0.407060 0.342173 0.968157 O\n0.907060 0.157827 0.031843 O\n0.193674 0.857554 0.264342 O\n0.693674 0.642446 0.735658 O\n0.806326 0.357554 0.235658 O\n0.306326 0.142446 0.764342 O\n0.824704 0.046353 0.301614 O\n0.324704 0.453647 0.698386 O\n0.175296 0.546353 0.198386 O\n0.675296 0.953647 0.801614 O\n0.321961 0.137426 0.181169 O\n0.821961 0.362574 0.818831 O\n0.678039 0.637426 0.318831 O\n0.178039 0.862574 0.681169 O\n",
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"spacegroup": 19
},
{
"id": "mp-24026",
"created_at": "2022-09-04T14:45:04.868590Z",
"structure_string": "Si6 H18 N2\n1.0\n7.036834 0.000000 0.000000\n-3.416108 6.218401 0.000000\n-1.385654 -1.675128 8.219274\nSi H N\n6 18 2\ndirect\n0.230601 0.303303 0.203521 Si\n0.769399 0.696697 0.796479 Si\n0.719102 0.440806 0.269470 Si\n0.280898 0.559194 0.730530 Si\n0.416592 0.213397 0.723828 Si\n0.583408 0.786603 0.276172 Si\n0.373259 0.794116 0.265828 H\n0.626741 0.205884 0.734172 H\n0.740929 0.913245 0.437423 H\n0.259071 0.086755 0.562577 H\n0.693249 0.892700 0.147115 H\n0.306751 0.107300 0.852885 H\n0.123664 0.312029 0.340307 H\n0.876336 0.687971 0.659693 H\n0.301558 0.698907 0.605799 H\n0.698442 0.301093 0.394201 H\n0.060218 0.351407 0.678467 H\n0.939782 0.648593 0.321533 H\n0.293272 0.682931 0.887699 H\n0.706728 0.317069 0.112301 H\n0.776765 0.911541 0.823640 H\n0.223235 0.088459 0.176360 H\n0.899818 0.678795 0.945708 H\n0.100182 0.321205 0.054292 H\n0.489146 0.489245 0.750325 N\n0.510854 0.510755 0.249675 N\n",
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"H",
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],
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"volume": 359.6578046844546,
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"formula_full": "Si6 H18 N2",
"formula_reduced": "Si3H9N",
"formula_anonymous": "AB3C9",
"energy": -117.21643259,
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"spacegroup": 2
},
{
"id": "mp-1210163",
"created_at": "2022-09-04T14:45:04.815290Z",
"structure_string": "Nd5 Mn8 Pb3 O24\n1.0\n7.817207 0.000000 0.000000\n0.000000 7.817207 0.000000\n0.000000 0.000000 7.817207\nNd Mn Pb O\n5 8 3 24\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.250322 0.250322 0.250322 Mn\n0.749678 0.749678 0.749678 Mn\n0.749678 0.749678 0.250322 Mn\n0.749678 0.250322 0.749678 Mn\n0.250322 0.250322 0.749678 Mn\n0.250322 0.749678 0.250322 Mn\n0.250322 0.749678 0.749678 Mn\n0.749678 0.250322 0.250322 Mn\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.258186 0.258186 O\n0.500000 0.741814 0.741814 O\n0.500000 0.741814 0.258186 O\n0.500000 0.258186 0.741814 O\n0.258186 0.500000 0.258186 O\n0.258186 0.500000 0.741814 O\n0.741814 0.500000 0.741814 O\n0.741814 0.500000 0.258186 O\n0.258186 0.258186 0.500000 O\n0.741814 0.741814 0.500000 O\n0.258186 0.741814 0.500000 O\n0.741814 0.258186 0.500000 O\n0.000000 0.252199 0.252199 O\n0.000000 0.747801 0.747801 O\n0.000000 0.747801 0.252199 O\n0.000000 0.252199 0.747801 O\n0.252199 0.000000 0.252199 O\n0.252199 0.000000 0.747801 O\n0.747801 0.000000 0.747801 O\n0.747801 0.000000 0.252199 O\n0.252199 0.252199 0.000000 O\n0.747801 0.747801 0.000000 O\n0.252199 0.747801 0.000000 O\n0.747801 0.252199 0.000000 O\n",
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],
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"density": 7.530309952568911,
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"volume": 477.6995550265297,
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"formula_full": "Nd5 Mn8 Pb3 O24",
"formula_reduced": "Nd5Mn8(PbO8)3",
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"updated_at": "2021-11-28T01:36:52.640000Z",
"spacegroup": 221
},
{
"id": "mp-1025649",
"created_at": "2022-09-04T14:45:04.872340Z",
"structure_string": "Te6 Mo2 W1\n1.0\n1.776186 -3.076445 0.000000\n1.776186 3.076445 0.000000\n0.000000 0.000000 32.571112\nTe Mo W\n6 2 1\ndirect\n0.333333 0.666667 0.055759 Te\n0.666667 0.333333 0.712986 Te\n0.666667 0.333333 0.175624 Te\n0.666667 0.333333 0.824376 Te\n0.666667 0.333333 0.287014 Te\n0.333333 0.666667 0.944241 Te\n0.333333 0.666667 0.768673 Mo\n0.333333 0.666667 0.231327 Mo\n0.666667 0.333333 0.000000 W\n",
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],
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"density_atomic": 0.02528379904858096,
"volume": 355.95916510438803,
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"formula_full": "Te6 Mo2 W1",
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"formula_anonymous": "AB2C6",
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"updated_at": "2021-11-28T01:36:44.256000Z",
"spacegroup": 187
},
{
"id": "mp-757469",
"created_at": "2022-09-04T14:45:04.919016Z",
"structure_string": "Li6 V3 Cr1 P6 O24\n1.0\n8.616601 0.000000 0.000000\n4.153730 7.580428 0.000000\n4.157257 2.451818 7.182084\nLi V Cr P O\n6 3 1 6 24\ndirect\n0.973548 0.003027 0.993437 Li\n0.249920 0.649531 0.848960 Li\n0.525056 0.507093 0.499190 Li\n0.758558 0.347756 0.149040 Li\n0.345305 0.153790 0.756314 Li\n0.153246 0.756101 0.345062 Li\n0.857228 0.862316 0.854941 V\n0.644189 0.644893 0.637188 V\n0.354314 0.355081 0.354291 V\n0.145283 0.144847 0.146136 Cr\n0.952617 0.546714 0.249426 P\n0.545337 0.251935 0.950303 P\n0.250612 0.953936 0.543904 P\n0.751657 0.042363 0.456143 P\n0.455563 0.751096 0.037568 P\n0.044218 0.460857 0.752888 P\n0.874352 0.498454 0.712539 O\n0.701773 0.881120 0.486637 O\n0.958338 0.727070 0.078305 O\n0.471402 0.705418 0.877888 O\n0.761593 0.571881 0.405776 O\n0.981407 0.384437 0.197602 O\n0.736200 0.093924 0.927631 O\n0.545383 0.423153 0.768428 O\n0.405952 0.760412 0.567823 O\n0.797758 0.013610 0.618188 O\n0.914909 0.064216 0.264256 O\n0.626938 0.789095 0.001341 O\n0.385012 0.194332 0.982670 O\n0.093377 0.930972 0.737518 O\n0.194609 0.983569 0.384847 O\n0.591561 0.236159 0.426959 O\n0.428062 0.592759 0.229957 O\n0.267169 0.917144 0.061840 O\n0.027488 0.620641 0.799312 O\n0.234702 0.431506 0.591720 O\n0.513608 0.306234 0.111223 O\n0.064249 0.269802 0.915986 O\n0.306057 0.112273 0.514954 O\n0.111451 0.509481 0.312810 O\n",
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],
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"formula_full": "Li6 V3 Cr1 P6 O24",
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"spacegroup": 1
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{
"id": "mp-1200079",
"created_at": "2022-09-04T14:45:04.924597Z",
"structure_string": "Al2 B10 H32 N4 O28\n1.0\n4.957072 -5.126015 0.000000\n4.957073 5.126015 0.000000\n0.000000 0.000000 14.219518\nAl B H N O\n2 10 32 4 28\ndirect\n0.856281 0.856281 0.500000 Al\n0.143719 0.143719 0.000000 Al\n0.554719 0.774373 0.628916 B\n0.774373 0.554719 0.371084 B\n0.445281 0.225627 0.128916 B\n0.225627 0.445281 0.871084 B\n0.221135 0.788154 0.584169 B\n0.788154 0.221135 0.415831 B\n0.778865 0.211846 0.084169 B\n0.211846 0.778865 0.915831 B\n0.305637 0.694363 0.750000 B\n0.694363 0.305637 0.250000 B\n0.959399 0.271036 0.672560 H\n0.271036 0.959399 0.327440 H\n0.040601 0.728964 0.172560 H\n0.728964 0.040601 0.827440 H\n0.993061 0.510544 0.661337 H\n0.510544 0.993061 0.338663 H\n0.006939 0.489456 0.161337 H\n0.489456 0.006939 0.838663 H\n0.951625 0.933044 0.713013 H\n0.933044 0.951625 0.286987 H\n0.048375 0.066956 0.213013 H\n0.066956 0.048375 0.786987 H\n0.774239 0.402808 0.663710 H\n0.402808 0.774239 0.336290 H\n0.225761 0.597192 0.163710 H\n0.597192 0.225761 0.836290 H\n0.908029 0.380705 0.569195 H\n0.380705 0.908029 0.430805 H\n0.091971 0.619295 0.069195 H\n0.619295 0.091971 0.930805 H\n0.661609 0.578637 0.799576 H\n0.578637 0.661609 0.200424 H\n0.338391 0.421363 0.299576 H\n0.421363 0.338391 0.700424 H\n0.714485 0.660091 0.049906 H\n0.660091 0.714485 0.950094 H\n0.285515 0.339909 0.549906 H\n0.339909 0.285515 0.450094 H\n0.799269 0.506176 0.880963 H\n0.506176 0.799269 0.119037 H\n0.200731 0.493824 0.380963 H\n0.493824 0.200731 0.619037 H\n0.912380 0.393091 0.641850 N\n0.393091 0.912380 0.358150 N\n0.087620 0.606909 0.141850 N\n0.606909 0.087620 0.858150 N\n0.413105 0.817275 0.563472 O\n0.817275 0.413105 0.436528 O\n0.586895 0.182725 0.063472 O\n0.182725 0.586895 0.936528 O\n0.748554 0.748554 0.000000 O\n0.251446 0.251446 0.500000 O\n0.169842 0.726235 0.673070 O\n0.726235 0.169842 0.326930 O\n0.830158 0.273765 0.173070 O\n0.273765 0.830158 0.826930 O\n0.503098 0.721702 0.718984 O\n0.721702 0.503098 0.281016 O\n0.496902 0.278298 0.218984 O\n0.278298 0.496902 0.781016 O\n0.950409 0.049591 0.750000 O\n0.049591 0.950409 0.250000 O\n0.736412 0.785744 0.603342 O\n0.785744 0.736412 0.396658 O\n0.263588 0.214256 0.103342 O\n0.214256 0.263588 0.896658 O\n0.096135 0.815116 0.515294 O\n0.815116 0.096135 0.484706 O\n0.903865 0.184884 0.015294 O\n0.184884 0.903865 0.984706 O\n0.705411 0.468018 0.834462 O\n0.468018 0.705411 0.165538 O\n0.294589 0.531982 0.334462 O\n0.531982 0.294589 0.665538 O\n",
"nsites": 76,
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"elements": [
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],
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"density": 1.604701407921787,
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"volume": 722.6367007995452,
"volume_molar": 5.726078855995876,
"formula_full": "Al2 B10 H32 N4 O28",
"formula_reduced": "AlB5H16(NO7)2",
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"energy": -488.51671226,
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"spacegroup": 20
},
{
"id": "mp-1175561",
"created_at": "2022-09-04T14:45:04.927207Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.101485 0.000000 0.000000\n-0.037699 5.872734 0.000000\n-1.872781 -2.704127 9.517588\nLi Mn Co O\n9 2 5 16\ndirect\n0.248187 0.619248 0.745776 Li\n0.007672 0.258091 0.501265 Li\n0.254680 0.124604 0.748262 Li\n0.992328 0.741909 0.498735 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.751813 0.380752 0.254224 Li\n0.745320 0.875396 0.251738 Li\n0.500000 0.500000 0.500000 Li\n0.747239 0.871491 0.744881 Mn\n0.252761 0.128509 0.255119 Mn\n0.000320 0.747576 0.002395 Co\n0.727778 0.375409 0.738750 Co\n0.500000 0.000000 0.500000 Co\n0.272222 0.624591 0.261250 Co\n0.999680 0.252424 0.997605 Co\n0.094973 0.932152 0.873556 O\n0.870139 0.584257 0.636613 O\n0.104941 0.433128 0.880241 O\n0.854519 0.057056 0.627332 O\n0.359969 0.304534 0.133625 O\n0.356934 0.831474 0.131535 O\n0.608760 0.681327 0.366003 O\n0.594691 0.170083 0.378399 O\n0.391240 0.318673 0.633997 O\n0.145481 0.942944 0.372668 O\n0.405309 0.829917 0.621601 O\n0.129861 0.415743 0.363387 O\n0.640031 0.695466 0.866375 O\n0.643066 0.168526 0.868465 O\n0.905027 0.067848 0.126444 O\n0.895059 0.566872 0.119759 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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