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{
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{
"id": "mp-867667",
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"structure_string": "Li4 Mn3 Cr2 Cu3 O16\n1.0\n5.872750 0.041265 0.069598\n-2.900800 5.028025 -0.001138\n0.111731 0.062726 9.436536\nLi Mn Cr Cu O\n4 3 2 3 16\ndirect\n0.334828 0.667713 0.895485 Li\n0.002298 0.001083 0.998368 Li\n0.005583 0.002635 0.490243 Li\n0.672829 0.336218 0.396703 Li\n0.655028 0.827498 0.214411 Mn\n0.831814 0.662779 0.715181 Mn\n0.831893 0.169441 0.715090 Mn\n0.335174 0.667523 0.489773 Cr\n0.662727 0.331398 0.989977 Cr\n0.168045 0.828569 0.213308 Cu\n0.168219 0.339245 0.213374 Cu\n0.338111 0.169225 0.714665 Cu\n0.152555 0.831391 0.597398 O\n0.043138 0.521259 0.345391 O\n0.336119 0.667634 0.111098 O\n0.993982 0.997115 0.300624 O\n0.990064 0.995218 0.810546 O\n0.152514 0.321152 0.597303 O\n0.495092 0.966101 0.344402 O\n0.494975 0.528673 0.344165 O\n0.320010 0.160068 0.090939 O\n0.678722 0.839490 0.604673 O\n0.528873 0.489607 0.841107 O\n0.528969 0.039672 0.841073 O\n0.679959 0.340220 0.609235 O\n0.816554 0.667305 0.093795 O\n0.965395 0.482804 0.835493 O\n0.816525 0.149264 0.094019 O\n",
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"formula_full": "Li4 Mn3 Cr2 Cu3 O16",
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{
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"created_at": "2022-09-04T14:48:06.010356Z",
"structure_string": "Y1 Se1\n1.0\n0.000000 2.891207 2.891207\n2.891207 0.000000 2.891207\n2.891207 2.891207 0.000000\nY Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Se\n",
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"density": 5.766919585016414,
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"volume": 48.3356491734785,
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"formula_full": "Y1 Se1",
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"updated_at": "2021-11-28T01:38:31.642000Z",
"spacegroup": 225
},
{
"id": "mp-1205560",
"created_at": "2022-09-04T14:48:06.132503Z",
"structure_string": "Rb4 As4 Pd2\n1.0\n3.425905 -7.440123 0.000000\n3.425905 7.440123 0.000000\n0.000000 0.000000 6.299155\nRb As Pd\n4 4 2\ndirect\n0.793421 0.206579 0.250000 Rb\n0.206579 0.793421 0.750000 Rb\n0.416571 0.583429 0.250000 Rb\n0.583429 0.416571 0.750000 Rb\n0.929485 0.716414 0.250000 As\n0.070515 0.283586 0.750000 As\n0.283586 0.070515 0.250000 As\n0.716414 0.929485 0.750000 As\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "As-Pd-Rb",
"density": 4.418159552111764,
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"volume": 321.1202711163181,
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"formula_full": "Rb4 As4 Pd2",
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"updated_at": "2021-11-28T01:38:29.063000Z",
"spacegroup": 63
},
{
"id": "mp-1194722",
"created_at": "2022-09-04T14:48:06.140169Z",
"structure_string": "K4 Li4 Tm4 F20\n1.0\n-0.082394 0.000000 6.284940\n5.933849 0.000000 -2.552079\n0.000000 11.854476 0.000000\nK Li Tm F\n4 4 4 20\ndirect\n0.543248 0.059474 0.350007 K\n0.956752 0.940526 0.850007 K\n0.456752 0.940526 0.649993 K\n0.043248 0.059474 0.149993 K\n0.963889 0.563664 0.246714 Li\n0.536111 0.436336 0.746714 Li\n0.036111 0.436336 0.753286 Li\n0.463889 0.563664 0.253286 Li\n0.820148 0.682103 0.498061 Tm\n0.679852 0.317897 0.998061 Tm\n0.179852 0.317897 0.501939 Tm\n0.320148 0.682103 0.001939 Tm\n0.453260 0.664122 0.471035 F\n0.046740 0.335878 0.971035 F\n0.546740 0.335878 0.528965 F\n0.953260 0.664122 0.028965 F\n0.829384 0.044877 0.509767 F\n0.670616 0.955123 0.009767 F\n0.170616 0.955123 0.490233 F\n0.329384 0.044877 0.990233 F\n0.280721 0.726697 0.191629 F\n0.219279 0.273303 0.691629 F\n0.719279 0.273303 0.808371 F\n0.780721 0.726697 0.308371 F\n0.964247 0.464824 0.397132 F\n0.535753 0.535176 0.897132 F\n0.035753 0.535176 0.602868 F\n0.464247 0.464824 0.102868 F\n0.776346 0.293839 0.172123 F\n0.723654 0.706161 0.672123 F\n0.223654 0.706161 0.827877 F\n0.276346 0.293839 0.327877 F\n",
"nsites": 32,
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"elements": [
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"F"
],
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"volume": 439.6067521362697,
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"formula_full": "K4 Li4 Tm4 F20",
"formula_reduced": "KLiTmF5",
"formula_anonymous": "ABCD5",
"energy": -190.65056552,
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"updated_at": "2021-11-28T01:38:26.551000Z",
"spacegroup": 14
},
{
"id": "mp-1275937",
"created_at": "2022-09-04T14:48:06.146236Z",
"structure_string": "Co4 O8\n1.0\n-2.436415 1.409272 -0.006873\n2.471914 4.274245 -0.021290\n0.000690 -0.015470 -10.294806\nCo O\n4 8\ndirect\n0.498773 0.500971 0.501832 Co\n0.998749 0.001026 0.002318 Co\n0.998773 0.000940 0.501832 Co\n0.498748 0.501020 0.002314 Co\n0.499287 0.834108 0.410616 O\n0.999294 0.334000 0.410678 O\n0.498176 0.832928 0.093452 O\n0.998182 0.333043 0.093503 O\n0.498258 0.167781 0.593002 O\n0.998253 0.667898 0.592944 O\n0.499313 0.169071 0.911241 O\n0.999307 0.668979 0.911182 O\n",
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"elements": [
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"density": 4.221529168095506,
"density_atomic": 0.08387358997733094,
"volume": 143.0724499004194,
"volume_molar": 7.180020268153114,
"formula_full": "Co4 O8",
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"energy": -80.89560056,
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"updated_at": "2021-11-28T01:38:26.864000Z",
"spacegroup": 194
},
{
"id": "mp-1047258",
"created_at": "2022-09-04T14:48:06.233869Z",
"structure_string": "Ca2 Sb1 W1 O6\n1.0\n5.658177 0.000000 0.000000\n2.549073 5.372209 0.000000\n2.474652 0.804547 5.515314\nCa Sb W O\n2 1 1 6\ndirect\n0.757785 0.914577 0.654928 Ca\n0.250358 0.350934 0.077797 Ca\n0.529851 0.536269 0.433825 Sb\n0.996965 0.956635 0.040986 W\n0.862120 0.214175 0.290972 O\n0.081517 0.704217 0.840739 O\n0.290525 0.068947 0.851628 O\n0.706113 0.171241 0.912672 O\n0.292423 0.660046 0.225209 O\n0.734959 0.775198 0.330554 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.05964861004286896,
"volume": 167.64849998705893,
"volume_molar": 10.09602865124927,
"formula_full": "Ca2 Sb1 W1 O6",
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"energy": -75.80871529000001,
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},
{
"id": "mp-1182316",
"created_at": "2022-09-04T14:48:06.266145Z",
"structure_string": "Cu4 H36 C16 N4 O24\n1.0\n5.781887 0.000000 0.000000\n0.000000 8.875584 0.000000\n0.000000 0.000000 19.195363\nCu H C N O\n4 36 16 4 24\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.234073 0.559351 0.250000 H\n0.265927 0.059351 0.250000 H\n0.900646 0.280345 0.387589 H\n0.464050 0.240353 0.401816 H\n0.111756 0.169688 0.750000 H\n0.590992 0.849951 0.134335 H\n0.099354 0.719655 0.612411 H\n0.765927 0.440649 0.750000 H\n0.964050 0.259647 0.598184 H\n0.388244 0.669688 0.750000 H\n0.230341 0.364913 0.250000 H\n0.888244 0.830312 0.250000 H\n0.769659 0.635087 0.750000 H\n0.400646 0.219655 0.612411 H\n0.409008 0.150049 0.865665 H\n0.035950 0.740353 0.401816 H\n0.535950 0.759647 0.598184 H\n0.400646 0.219655 0.887589 H\n0.964050 0.259647 0.901816 H\n0.599354 0.780345 0.112411 H\n0.269659 0.864913 0.250000 H\n0.099354 0.719655 0.887589 H\n0.590992 0.849951 0.365665 H\n0.909008 0.349951 0.134335 H\n0.734073 0.940649 0.750000 H\n0.599354 0.780345 0.387589 H\n0.909008 0.349951 0.365665 H\n0.464050 0.240353 0.098184 H\n0.611756 0.330312 0.250000 H\n0.090992 0.650049 0.865665 H\n0.035950 0.740353 0.098184 H\n0.409008 0.150049 0.634335 H\n0.535950 0.759647 0.901816 H\n0.900646 0.280345 0.112411 H\n0.730341 0.135087 0.750000 H\n0.090992 0.650049 0.634335 H\n0.341499 0.214489 0.444659 C\n0.158501 0.714489 0.444659 C\n0.341499 0.214489 0.055341 C\n0.319515 0.904296 0.750000 C\n0.841499 0.285511 0.555341 C\n0.658501 0.785511 0.944659 C\n0.054667 0.051355 0.750000 C\n0.445333 0.551355 0.750000 C\n0.819515 0.595704 0.250000 C\n0.680485 0.095704 0.250000 C\n0.158501 0.714489 0.055341 C\n0.658501 0.785511 0.555341 C\n0.180485 0.404296 0.750000 C\n0.945333 0.948645 0.250000 C\n0.841499 0.285511 0.944659 C\n0.554667 0.448645 0.250000 C\n0.324199 0.460820 0.250000 N\n0.675801 0.539180 0.750000 N\n0.175801 0.960820 0.250000 N\n0.824199 0.039180 0.750000 N\n0.196745 0.962388 0.697297 O\n0.696745 0.537612 0.197297 O\n0.303255 0.462388 0.802703 O\n0.803255 0.037612 0.302703 O\n0.177092 0.807234 0.005382 O\n0.232328 0.091010 0.061697 O\n0.267672 0.591010 0.061697 O\n0.696745 0.537612 0.302703 O\n0.767672 0.908990 0.938303 O\n0.822908 0.192766 0.505382 O\n0.677092 0.692766 0.994618 O\n0.732328 0.408990 0.561697 O\n0.803255 0.037612 0.197297 O\n0.677092 0.692766 0.505382 O\n0.822908 0.192766 0.994618 O\n0.767672 0.908990 0.561697 O\n0.232328 0.091010 0.438303 O\n0.732328 0.408990 0.938303 O\n0.267672 0.591010 0.438303 O\n0.177092 0.807234 0.494618 O\n0.303255 0.462388 0.697297 O\n0.322908 0.307234 0.494618 O\n0.322908 0.307234 0.005382 O\n0.196745 0.962388 0.802703 O\n",
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"formula_full": "Cu4 H36 C16 N4 O24",
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{
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"structure_string": "Cs2 H2 I2 F14\n1.0\n5.423419 0.000000 0.000000\n-0.269456 8.303335 0.000000\n-2.601796 -2.953276 7.687157\nCs H I F\n2 2 2 14\ndirect\n0.846521 0.167240 0.770442 Cs\n0.153479 0.832760 0.229558 Cs\n0.817468 0.778499 0.442880 H\n0.182532 0.221501 0.557120 H\n0.693674 0.349133 0.261317 I\n0.306326 0.650867 0.738683 I\n0.729510 0.876371 0.413246 F\n0.270490 0.123629 0.586754 F\n0.947168 0.647506 0.469807 F\n0.052832 0.352494 0.530193 F\n0.525311 0.190552 0.335496 F\n0.474689 0.809448 0.664504 F\n0.885726 0.166395 0.163957 F\n0.114274 0.833605 0.836043 F\n0.776058 0.460906 0.110222 F\n0.223942 0.539094 0.889778 F\n0.409251 0.485665 0.282322 F\n0.590749 0.514335 0.717678 F\n0.431970 0.219832 0.045487 F\n0.568030 0.780168 0.954513 F\n",
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{
"id": "mp-1288227",
"created_at": "2022-09-04T14:48:06.435364Z",
"structure_string": "Li2 V4 O8\n1.0\n5.168049 -0.058298 3.012637\n1.670709 4.880175 3.007498\n0.011593 0.001888 6.005403\nLi V O\n2 4 8\ndirect\n0.874664 0.874308 0.875002 Li\n0.125335 0.125694 0.124997 Li\n0.500001 0.999999 0.500000 V\n0.000000 0.500001 0.499999 V\n0.500001 0.499999 0.000000 V\n0.499998 0.500000 0.499999 V\n0.271220 0.271384 0.247854 O\n0.271384 0.269545 0.708758 O\n0.728782 0.728614 0.752144 O\n0.728614 0.730456 0.291241 O\n0.286058 0.725631 0.743820 O\n0.272438 0.713586 0.257994 O\n0.713941 0.274370 0.256180 O\n0.727560 0.286415 0.742006 O\n",
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{
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}