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{
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"results": [
{
"id": "mp-756998",
"created_at": "2022-09-04T14:39:33.816812Z",
"structure_string": "Cd4 H8 S8 O32\n1.0\n13.691414 0.000000 0.000000\n0.000000 5.446641 0.000000\n0.000000 0.364367 8.700788\nCd H S O\n4 8 8 32\ndirect\n0.046335 0.722403 0.745445 Cd\n0.453665 0.722403 0.245445 Cd\n0.546335 0.277597 0.754555 Cd\n0.953665 0.277597 0.254555 Cd\n0.745636 0.929971 0.572685 H\n0.754364 0.929971 0.072685 H\n0.276579 0.596819 0.696925 H\n0.223421 0.596819 0.196925 H\n0.776579 0.403181 0.803075 H\n0.723421 0.403181 0.303075 H\n0.245636 0.070029 0.927315 H\n0.254364 0.070029 0.427315 H\n0.406440 0.797138 0.624960 S\n0.642275 0.752665 0.944104 S\n0.093560 0.797138 0.124960 S\n0.857725 0.752665 0.444104 S\n0.142275 0.247335 0.555896 S\n0.906440 0.202862 0.875040 S\n0.357725 0.247335 0.055896 S\n0.593560 0.202862 0.375040 S\n0.653654 0.972934 0.842478 O\n0.920861 0.944381 0.839334 O\n0.846346 0.972934 0.342478 O\n0.579139 0.944381 0.339334 O\n0.138108 0.773216 0.971528 O\n0.773689 0.763260 0.568551 O\n0.361892 0.773216 0.471528 O\n0.726311 0.763260 0.068551 O\n0.951923 0.738313 0.521275 O\n0.548077 0.738313 0.021275 O\n0.329092 0.695474 0.745726 O\n0.170908 0.695474 0.245726 O\n0.496050 0.653187 0.648531 O\n0.003950 0.653187 0.148531 O\n0.664444 0.521581 0.866389 O\n0.835556 0.521581 0.366389 O\n0.164444 0.478419 0.633611 O\n0.335556 0.478419 0.133611 O\n0.996050 0.346813 0.851469 O\n0.503950 0.346813 0.351469 O\n0.829092 0.304526 0.754274 O\n0.670908 0.304526 0.254274 O\n0.451923 0.261687 0.978725 O\n0.048077 0.261687 0.478725 O\n0.273689 0.236740 0.931449 O\n0.638108 0.226784 0.528472 O\n0.226311 0.236740 0.431449 O\n0.861892 0.226784 0.028472 O\n0.420861 0.055619 0.660666 O\n0.153654 0.027066 0.657522 O\n0.079139 0.055619 0.160666 O\n0.346346 0.027066 0.157522 O\n",
"nsites": 52,
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"elements": [
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-S",
"density": 3.1381790250356154,
"density_atomic": 0.08014338892428156,
"volume": 648.8370494181239,
"volume_molar": 7.514207772882727,
"formula_full": "Cd4 H8 S8 O32",
"formula_reduced": "CdH2(SO4)2",
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"updated_at": "2021-11-28T01:34:42.830000Z",
"spacegroup": 14
},
{
"id": "mp-1186531",
"created_at": "2022-09-04T14:39:33.822317Z",
"structure_string": "Pm6 Pr2\n1.0\n3.674879 -6.365077 0.000000\n3.674879 6.365077 0.000000\n0.000000 0.000000 6.035320\nPm Pr\n6 2\ndirect\n0.166316 0.332632 0.250000 Pm\n0.667368 0.833684 0.250000 Pm\n0.166316 0.833684 0.250000 Pm\n0.833684 0.667368 0.750000 Pm\n0.332632 0.166316 0.750000 Pm\n0.833684 0.166316 0.750000 Pm\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n",
"nsites": 8,
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"elements": [
"Pm",
"Pr"
],
"chemical_system": "Pm-Pr",
"density": 6.774152001364141,
"density_atomic": 0.028334332350645742,
"volume": 282.34298592243624,
"volume_molar": 21.25386504779512,
"formula_full": "Pm6 Pr2",
"formula_reduced": "Pm3Pr",
"formula_anonymous": "AB3",
"energy": -37.81365964,
"energy_per_atom": -4.726707455,
"energy_above_hull": null,
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"energy_uncorrected": -37.81365964,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.726000Z",
"spacegroup": 194
},
{
"id": "mp-1228421",
"created_at": "2022-09-04T14:39:33.825951Z",
"structure_string": "Ba4 Ni6 N4\n1.0\n-3.563736 -5.233817 0.000000\n-3.563736 5.233817 0.000000\n0.000000 0.000000 -7.415169\nBa Ni N\n4 6 4\ndirect\n0.668981 0.330673 0.408880 Ba\n0.330673 0.668981 0.591120 Ba\n0.830673 0.168981 0.908880 Ba\n0.168981 0.830673 0.091120 Ba\n0.175925 0.324889 0.251767 Ni\n0.324889 0.175925 0.748233 Ni\n0.824889 0.675925 0.751767 Ni\n0.675925 0.824889 0.248233 Ni\n0.020990 0.020990 0.500000 Ni\n0.520990 0.520990 0.000000 Ni\n0.925922 0.073121 0.273983 N\n0.073121 0.925922 0.726017 N\n0.573121 0.425922 0.773983 N\n0.425922 0.573121 0.226017 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"N"
],
"chemical_system": "Ba-N-Ni",
"density": 5.747918426233718,
"density_atomic": 0.05061193350361961,
"volume": 276.61460511084334,
"volume_molar": 11.898657773209386,
"formula_full": "Ba4 Ni6 N4",
"formula_reduced": "Ba2Ni3N2",
"formula_anonymous": "A2B2C3",
"energy": -82.85114026000001,
"energy_per_atom": -5.91793859,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.416000Z",
"spacegroup": 41
},
{
"id": "mp-1268192",
"created_at": "2022-09-04T14:39:33.918273Z",
"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
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"elements": [
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"O"
],
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"density": 4.1761608367359715,
"density_atomic": 0.08241041510481865,
"volume": 1844.4270643057632,
"volume_molar": 7.307499607107157,
"formula_full": "Sr4 Ca28 Mn32 O88",
"formula_reduced": "SrCa7Mn8O22",
"formula_anonymous": "AB7C8D22",
"energy": -1172.40576886,
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"updated_at": "2021-11-28T01:34:38.461000Z",
"spacegroup": 1
},
{
"id": "mp-569851",
"created_at": "2022-09-04T14:39:33.939174Z",
"structure_string": "Ho10 Si17\n1.0\n-3.339764 4.116318 9.565360\n3.339764 -4.116318 9.565360\n3.339764 4.116318 -9.565360\nHo Si\n10 17\ndirect\n0.052241 0.563846 0.015706 Ho\n0.352622 0.368847 0.520645 Ho\n0.151798 0.168022 0.520645 Ho\n0.451860 0.963466 0.015706 Ho\n0.647378 0.168022 0.016225 Ho\n0.947759 0.963466 0.511605 Ho\n0.848202 0.368847 0.016225 Ho\n0.548140 0.563846 0.511605 Ho\n0.244591 0.761066 0.005657 Ho\n0.755409 0.761066 0.516475 Ho\n0.895561 0.506197 0.610636 Si\n0.121523 0.088445 0.966921 Si\n0.800890 0.178765 0.377875 Si\n0.300575 0.897598 0.597023 Si\n0.399816 0.501860 0.102044 Si\n0.878477 0.845398 0.966921 Si\n0.104439 0.715075 0.610636 Si\n0.199110 0.576986 0.377875 Si\n0.699425 0.296447 0.597023 Si\n0.000000 0.431795 0.431795 Si\n0.715153 0.671842 0.956689 Si\n0.600184 0.702229 0.102044 Si\n0.000000 0.081086 0.081086 Si\n0.500000 0.388224 0.888224 Si\n0.284847 0.241536 0.956689 Si\n0.581836 0.039308 0.457471 Si\n0.418164 0.875635 0.457471 Si\n",
"nsites": 27,
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"elements": [
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],
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"volume": 526.0003198382668,
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"formula_full": "Ho10 Si17",
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"energy": -154.68433396,
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"updated_at": "2021-11-28T01:34:42.597000Z",
"spacegroup": 44
},
{
"id": "mp-1245499",
"created_at": "2022-09-04T14:39:33.959896Z",
"structure_string": "Ge16 Pb16 N32\n1.0\n5.507138 0.000000 0.000000\n0.000000 10.978325 0.000000\n0.000000 0.000000 15.992545\nGe Pb N\n16 16 32\ndirect\n0.765240 0.999530 0.188588 Ge\n0.265240 0.500470 0.811412 Ge\n0.234760 0.499530 0.311412 Ge\n0.734760 0.000470 0.688588 Ge\n0.234760 0.000470 0.811412 Ge\n0.734760 0.499530 0.188588 Ge\n0.765240 0.500470 0.688588 Ge\n0.265240 0.999530 0.311412 Ge\n0.764142 0.261504 0.062505 Ge\n0.264142 0.238495 0.937495 Ge\n0.235858 0.761505 0.437495 Ge\n0.735858 0.738495 0.562505 Ge\n0.235858 0.738495 0.937495 Ge\n0.735858 0.761505 0.062505 Ge\n0.764142 0.238495 0.562505 Ge\n0.264142 0.261504 0.437495 Ge\n0.758818 0.996187 0.435144 Pb\n0.258818 0.503813 0.564856 Pb\n0.241182 0.496187 0.064856 Pb\n0.741182 0.003813 0.935144 Pb\n0.241182 0.003813 0.564856 Pb\n0.741182 0.496187 0.435144 Pb\n0.758818 0.503813 0.935144 Pb\n0.258818 0.996187 0.064856 Pb\n0.731511 0.249722 0.315322 Pb\n0.231511 0.250278 0.684678 Pb\n0.268489 0.749722 0.184678 Pb\n0.768489 0.750278 0.815322 Pb\n0.268489 0.750278 0.684678 Pb\n0.768489 0.749722 0.315322 Pb\n0.731511 0.250278 0.815322 Pb\n0.231511 0.249722 0.184678 Pb\n0.559551 0.455943 0.286363 N\n0.059551 0.044057 0.713637 N\n0.440449 0.955943 0.213637 N\n0.940449 0.544057 0.786363 N\n0.440449 0.544057 0.713637 N\n0.940449 0.955943 0.286363 N\n0.559551 0.044057 0.786363 N\n0.059551 0.455943 0.213637 N\n0.586741 0.300639 0.472867 N\n0.086741 0.199361 0.527133 N\n0.413259 0.800639 0.027133 N\n0.913259 0.699361 0.972867 N\n0.413259 0.699361 0.527133 N\n0.913259 0.800639 0.472867 N\n0.586741 0.199361 0.972867 N\n0.086741 0.300639 0.027133 N\n0.630225 0.410493 0.095606 N\n0.130225 0.089507 0.904394 N\n0.369775 0.910493 0.404394 N\n0.869775 0.589507 0.595606 N\n0.369775 0.589507 0.904394 N\n0.869775 0.910493 0.095606 N\n0.630225 0.089507 0.595606 N\n0.130225 0.410493 0.404394 N\n0.815546 0.165526 0.160616 N\n0.315546 0.334474 0.839384 N\n0.184454 0.665526 0.339384 N\n0.684454 0.834474 0.660616 N\n0.184454 0.834474 0.839384 N\n0.684454 0.665526 0.160616 N\n0.815546 0.334474 0.660616 N\n0.315546 0.165526 0.339384 N\n",
"nsites": 64,
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"elements": [
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"N"
],
"chemical_system": "Ge-N-Pb",
"density": 8.459280197418678,
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"volume": 966.8956895725064,
"volume_molar": 9.098096785692029,
"formula_full": "Ge16 Pb16 N32",
"formula_reduced": "GePbN2",
"formula_anonymous": "ABC2",
"energy": -397.56464887,
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