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{
"id": "mp-1224355",
"created_at": "2022-09-04T14:43:03.671652Z",
"structure_string": "Mo30 Pb6 Se38\n1.0\n19.724186 0.000000 0.000000\n0.000000 9.916300 0.000000\n0.000000 4.790593 8.687944\nMo Pb Se\n30 6 38\ndirect\n0.750000 0.484052 0.346938 Mo\n0.750000 0.338873 0.169795 Mo\n0.750000 0.170494 0.481281 Mo\n0.250000 0.515948 0.653062 Mo\n0.250000 0.661127 0.830205 Mo\n0.250000 0.829506 0.518719 Mo\n0.635194 0.494227 0.187712 Mo\n0.635168 0.189983 0.311452 Mo\n0.635331 0.321272 0.491295 Mo\n0.135194 0.505773 0.812288 Mo\n0.135168 0.810017 0.688548 Mo\n0.135331 0.678728 0.508705 Mo\n0.364806 0.505773 0.812288 Mo\n0.364832 0.810017 0.688548 Mo\n0.364669 0.678728 0.508705 Mo\n0.864806 0.494227 0.187712 Mo\n0.864832 0.189983 0.311452 Mo\n0.864669 0.321272 0.491295 Mo\n0.557212 0.834450 0.151389 Mo\n0.555488 0.152401 0.016789 Mo\n0.557142 0.013041 0.845329 Mo\n0.057212 0.165550 0.848611 Mo\n0.055488 0.847599 0.983211 Mo\n0.057142 0.986959 0.154671 Mo\n0.442788 0.165550 0.848611 Mo\n0.444512 0.847599 0.983211 Mo\n0.442858 0.986959 0.154671 Mo\n0.942788 0.834450 0.151389 Mo\n0.944512 0.152401 0.016789 Mo\n0.942858 0.013041 0.845329 Mo\n0.610538 0.654972 0.666149 Pb\n0.110538 0.345028 0.333851 Pb\n0.389462 0.345028 0.333851 Pb\n0.889462 0.654972 0.666149 Pb\n0.750000 0.956347 0.826111 Pb\n0.250000 0.043653 0.173889 Pb\n0.750000 0.631583 0.050007 Se\n0.750000 0.040998 0.310358 Se\n0.750000 0.318267 0.643143 Se\n0.250000 0.368417 0.949993 Se\n0.250000 0.959002 0.689642 Se\n0.250000 0.681733 0.356857 Se\n0.659158 0.000745 0.028190 Se\n0.159158 0.999255 0.971810 Se\n0.340842 0.999255 0.971810 Se\n0.840842 0.000745 0.028190 Se\n0.554662 0.712235 0.968761 Se\n0.550350 0.968697 0.317040 Se\n0.551490 0.318281 0.717836 Se\n0.054662 0.287765 0.031239 Se\n0.050350 0.031303 0.682960 Se\n0.051490 0.681719 0.282164 Se\n0.445338 0.287765 0.031239 Se\n0.449650 0.031303 0.682960 Se\n0.448510 0.681719 0.282164 Se\n0.945338 0.712235 0.968761 Se\n0.949650 0.968697 0.317040 Se\n0.948510 0.318281 0.717836 Se\n0.641790 0.621586 0.373608 Se\n0.641771 0.370717 0.006431 Se\n0.633804 0.013687 0.608653 Se\n0.141790 0.378414 0.626392 Se\n0.141771 0.629283 0.993569 Se\n0.133804 0.986313 0.391347 Se\n0.358210 0.378414 0.626392 Se\n0.358229 0.629283 0.993569 Se\n0.366196 0.986313 0.391347 Se\n0.858210 0.621586 0.373608 Se\n0.858229 0.370717 0.006431 Se\n0.866196 0.013687 0.608653 Se\n0.032817 0.664662 0.668755 Se\n0.532817 0.335338 0.331245 Se\n0.967183 0.335338 0.331245 Se\n0.467183 0.664662 0.668755 Se\n",
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"elements": [
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"Pb",
"Se"
],
"chemical_system": "Mo-Pb-Se",
"density": 6.959499210630608,
"density_atomic": 0.043547774002380545,
"volume": 1699.283182556123,
"volume_molar": 13.828814211423985,
"formula_full": "Mo30 Pb6 Se38",
"formula_reduced": "Mo15Pb3Se19",
"formula_anonymous": "A3B15C19",
"energy": -534.3722330200001,
"energy_per_atom": -7.221246392162163,
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"updated_at": "2021-11-28T01:36:06.610000Z",
"spacegroup": 11
},
{
"id": "mp-570712",
"created_at": "2022-09-04T14:43:03.916340Z",
"structure_string": "Sn2 H32 C8 N4 Cl12\n1.0\n7.388593 0.000000 0.000000\n0.000000 7.502921 0.000000\n0.000000 0.000000 14.693458\nSn H C N Cl\n2 32 8 4 12\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.879175 0.654829 0.238977 H\n0.120825 0.654829 0.238977 H\n0.000000 0.941584 0.434275 H\n0.500000 0.558416 0.934275 H\n0.878571 0.065359 0.671208 H\n0.621429 0.565359 0.828792 H\n0.500000 0.964338 0.217717 H\n0.121429 0.934641 0.328792 H\n0.388559 0.852144 0.904340 H\n0.378571 0.565359 0.828792 H\n0.620825 0.154829 0.261023 H\n0.611441 0.147856 0.095660 H\n0.111441 0.647856 0.404340 H\n0.611441 0.852144 0.904340 H\n0.888559 0.647856 0.404340 H\n0.120825 0.345171 0.761023 H\n0.111441 0.352144 0.595660 H\n0.500000 0.441584 0.065725 H\n0.878571 0.934641 0.328792 H\n0.388559 0.147856 0.095660 H\n0.621429 0.434641 0.171208 H\n0.379175 0.154829 0.261023 H\n0.000000 0.464338 0.282283 H\n0.379175 0.845171 0.738977 H\n0.121429 0.065359 0.671208 H\n0.000000 0.058416 0.565725 H\n0.879175 0.345171 0.761023 H\n0.500000 0.035662 0.782283 H\n0.620825 0.845171 0.738977 H\n0.378571 0.434641 0.171208 H\n0.888559 0.352144 0.595660 H\n0.000000 0.535662 0.717717 H\n0.000000 0.609444 0.275336 C\n0.000000 0.109901 0.635238 C\n0.500000 0.890556 0.775336 C\n0.500000 0.109444 0.224664 C\n0.500000 0.609901 0.864762 C\n0.000000 0.890099 0.364762 C\n0.500000 0.390099 0.135238 C\n0.000000 0.390556 0.724664 C\n0.000000 0.691511 0.367736 N\n0.000000 0.308489 0.632264 N\n0.500000 0.191511 0.132264 N\n0.500000 0.808489 0.867736 N\n0.258116 0.308043 0.436626 Cl\n0.758116 0.191957 0.936626 Cl\n0.500000 0.321556 0.641852 Cl\n0.758116 0.808043 0.063374 Cl\n0.500000 0.678444 0.358148 Cl\n0.258116 0.691957 0.563374 Cl\n0.741884 0.691957 0.563374 Cl\n0.241884 0.191957 0.936626 Cl\n0.000000 0.821556 0.858148 Cl\n0.241884 0.808043 0.063374 Cl\n0.741884 0.308043 0.436626 Cl\n0.000000 0.178444 0.141852 Cl\n",
"nsites": 58,
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"elements": [
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.727151501318605,
"density_atomic": 0.07120522446312591,
"volume": 814.5469723227357,
"volume_molar": 8.457442280964376,
"formula_full": "Sn2 H32 C8 N4 Cl12",
"formula_reduced": "SnH16C4(NCl3)2",
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"energy": -281.14494577,
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"updated_at": "2021-11-28T01:35:56.926000Z",
"spacegroup": 58
},
{
"id": "mp-559347",
"created_at": "2022-09-04T14:43:03.064504Z",
"structure_string": "Si16 O32\n1.0\n9.062421 0.000000 0.000000\n0.000000 9.062421 0.000000\n0.000000 0.000000 8.144228\nSi O\n16 32\ndirect\n0.555399 0.282461 0.437183 Si\n0.282461 0.555399 0.937183 Si\n0.555399 0.717539 0.062817 Si\n0.717539 0.555399 0.562817 Si\n0.944601 0.782461 0.437183 Si\n0.282461 0.444601 0.562817 Si\n0.217539 0.055399 0.937183 Si\n0.055399 0.782461 0.062817 Si\n0.444601 0.717539 0.437183 Si\n0.217539 0.944601 0.562817 Si\n0.055399 0.217539 0.437183 Si\n0.782461 0.055399 0.562817 Si\n0.717539 0.444601 0.937183 Si\n0.444601 0.282461 0.062817 Si\n0.944601 0.217539 0.062817 Si\n0.782461 0.944601 0.937183 Si\n0.370200 0.870200 0.500000 O\n0.916060 0.823205 0.944034 O\n0.323205 0.583940 0.444034 O\n0.870200 0.629800 0.500000 O\n0.261201 0.500000 0.750000 O\n0.676795 0.416060 0.444034 O\n0.738799 0.500000 0.750000 O\n0.916060 0.176795 0.555966 O\n0.370200 0.129800 0.000000 O\n0.083940 0.176795 0.944034 O\n0.583940 0.323205 0.944034 O\n0.416060 0.676795 0.944034 O\n0.870200 0.370200 0.000000 O\n0.583940 0.676795 0.555966 O\n0.676795 0.583940 0.055966 O\n0.416060 0.323205 0.555966 O\n0.500000 0.738799 0.250000 O\n0.629800 0.129800 0.500000 O\n0.323205 0.416060 0.055966 O\n0.083940 0.823205 0.555966 O\n0.823205 0.916060 0.444034 O\n0.000000 0.238799 0.250000 O\n0.176795 0.083940 0.444034 O\n0.000000 0.761201 0.250000 O\n0.500000 0.261201 0.250000 O\n0.176795 0.916060 0.055966 O\n0.238799 0.000000 0.750000 O\n0.823205 0.083940 0.055966 O\n0.761201 0.000000 0.750000 O\n0.129800 0.629800 0.000000 O\n0.629800 0.870200 0.000000 O\n0.129800 0.370200 0.500000 O\n",
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"volume": 668.8648764249857,
"volume_molar": 8.391663406773478,
"formula_full": "Si16 O32",
"formula_reduced": "SiO2",
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},
{
"id": "mp-1212283",
"created_at": "2022-09-04T14:43:03.147109Z",
"structure_string": "Ho16 Cd4 Ir4\n1.0\n0.000000 6.784308 6.784308\n6.784308 0.000000 6.784308\n6.784308 6.784308 0.000000\nHo Cd Ir\n16 4 4\ndirect\n0.599129 0.599129 0.599129 Ho\n0.599129 0.599129 0.202614 Ho\n0.599129 0.202614 0.599129 Ho\n0.202614 0.599129 0.599129 Ho\n0.060864 0.439136 0.439136 Ho\n0.439136 0.060864 0.060864 Ho\n0.439136 0.060864 0.439136 Ho\n0.060864 0.439136 0.060864 Ho\n0.439136 0.439136 0.060864 Ho\n0.060864 0.060864 0.439136 Ho\n0.187261 0.812739 0.812739 Ho\n0.812739 0.187261 0.187261 Ho\n0.812739 0.187261 0.812739 Ho\n0.187261 0.812739 0.187261 Ho\n0.812739 0.812739 0.187261 Ho\n0.187261 0.187261 0.812739 Ho\n0.831173 0.831173 0.831173 Cd\n0.831173 0.831173 0.506480 Cd\n0.831173 0.506480 0.831173 Cd\n0.506480 0.831173 0.831173 Cd\n0.391909 0.391909 0.391909 Ir\n0.391909 0.391909 0.824274 Ir\n0.391909 0.824274 0.391909 Ir\n0.824274 0.391909 0.391909 Ir\n",
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{
"id": "mp-1221330",
"created_at": "2022-09-04T14:43:03.866958Z",
"structure_string": "Na6 Nb14 P8 O58\n1.0\n2.729456 16.687699 0.000000\n-2.729456 16.687699 0.000000\n0.000000 1.805796 13.367464\nNa Nb P O\n6 14 8 58\ndirect\n0.377081 0.358266 0.611924 Na\n0.641734 0.622919 0.388076 Na\n0.623651 0.641046 0.884442 Na\n0.358954 0.376349 0.115558 Na\n0.107997 0.086350 0.151098 Na\n0.913650 0.892003 0.848902 Na\n0.182733 0.181600 0.274610 Nb\n0.818400 0.817267 0.725390 Nb\n0.821979 0.816610 0.229610 Nb\n0.183390 0.178021 0.770390 Nb\n0.254589 0.290405 0.571215 Nb\n0.709595 0.745411 0.428785 Nb\n0.751924 0.702012 0.927874 Nb\n0.297988 0.248076 0.072126 Nb\n0.454198 0.451251 0.430234 Nb\n0.548749 0.545802 0.569766 Nb\n0.550119 0.540659 0.073249 Nb\n0.459341 0.449881 0.926751 Nb\n0.998519 0.996686 0.253641 Nb\n0.003314 0.001481 0.746359 Nb\n0.337611 0.365869 0.370137 P\n0.634131 0.662389 0.629863 P\n0.663242 0.633733 0.129172 P\n0.366267 0.336758 0.870828 P\n0.079814 0.076586 0.402753 P\n0.923414 0.920186 0.597247 P\n0.919127 0.923522 0.096455 P\n0.076478 0.080873 0.903545 P\n0.376004 0.418324 0.388314 O\n0.581676 0.623996 0.611686 O\n0.625115 0.580859 0.112375 O\n0.419141 0.374885 0.887625 O\n0.921251 0.473840 0.336230 O\n0.526160 0.078749 0.663770 O\n0.071850 0.533123 0.163951 O\n0.466877 0.928150 0.836049 O\n0.078311 0.162832 0.343407 O\n0.837168 0.921689 0.656593 O\n0.921694 0.836349 0.154705 O\n0.163651 0.078306 0.845295 O\n0.382190 0.270983 0.471190 O\n0.729017 0.617810 0.528810 O\n0.614282 0.732687 0.029041 O\n0.267313 0.385718 0.970959 O\n0.290373 0.167384 0.179462 O\n0.832616 0.709627 0.820538 O\n0.708686 0.832577 0.321932 O\n0.167423 0.291314 0.678068 O\n0.727137 0.130584 0.517521 O\n0.869416 0.272863 0.482479 O\n0.268888 0.875391 0.985214 O\n0.124609 0.731112 0.014786 O\n0.423506 0.962137 0.373128 O\n0.037863 0.576494 0.626872 O\n0.575383 0.038379 0.127797 O\n0.961621 0.424617 0.872203 O\n0.186124 0.663048 0.552429 O\n0.336952 0.813876 0.447571 O\n0.812943 0.338836 0.947236 O\n0.661164 0.187057 0.052764 O\n0.183462 0.759303 0.355898 O\n0.240697 0.816538 0.644102 O\n0.824191 0.236827 0.144007 O\n0.763173 0.175809 0.855993 O\n0.683330 0.264736 0.322844 O\n0.735264 0.316670 0.677156 O\n0.309844 0.745025 0.175864 O\n0.254975 0.690156 0.824136 O\n0.471011 0.831196 0.210640 O\n0.168804 0.528989 0.789360 O\n0.522979 0.172682 0.288063 O\n0.827318 0.477021 0.711937 O\n0.935720 0.381255 0.161416 O\n0.618745 0.064280 0.838584 O\n0.066537 0.614185 0.337612 O\n0.385815 0.933463 0.662388 O\n0.038224 0.465172 0.475982 O\n0.534828 0.961776 0.524018 O\n0.961871 0.534441 0.023023 O\n0.465559 0.038129 0.976977 O\n0.020282 0.074454 0.326418 O\n0.925546 0.979718 0.673582 O\n0.982060 0.924759 0.170061 O\n0.075241 0.017940 0.829939 O\n0.513924 0.486076 0.500000 O\n0.484209 0.515791 0.000000 O\n",
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{
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"structure_string": "La4 Sm2 S8\n1.0\n-4.334281 4.334281 4.325746\n4.334281 -4.334281 4.325746\n4.334281 4.334281 -4.325746\nLa Sm S\n4 2 8\ndirect\n0.994831 0.375000 0.119831 La\n0.255169 0.875000 0.880169 La\n0.625000 0.744831 0.619831 La\n0.125000 0.005169 0.380169 La\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.524559 0.129886 0.749606 S\n0.024953 0.130280 0.750394 S\n0.870114 0.619720 0.394672 S\n0.379886 0.274559 0.249606 S\n0.225047 0.475441 0.605328 S\n0.380280 0.774953 0.250394 S\n0.869720 0.620114 0.894672 S\n0.725441 0.975047 0.105328 S\n",
"nsites": 14,
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{
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