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{
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"results": [
{
"id": "mp-557019",
"created_at": "2022-09-04T14:45:11.645114Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n7.015473 0.000000 0.000000\n0.000000 6.606246 0.000000\n0.000000 4.640558 16.962985\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.199542 0.764472 0.057148 Rb\n0.300458 0.764472 0.557148 Rb\n0.800458 0.235528 0.942852 Rb\n0.699542 0.235528 0.442852 Rb\n0.655084 0.861358 0.259221 Er\n0.155084 0.138642 0.240779 Er\n0.344916 0.138642 0.740779 Er\n0.844916 0.861358 0.759221 Er\n0.840832 0.370158 0.705871 Se\n0.659168 0.370158 0.205871 Se\n0.340832 0.629842 0.794129 Se\n0.159168 0.629842 0.294129 Se\n0.360850 0.242492 0.584999 Cl\n0.839874 0.887832 0.607138 Cl\n0.639150 0.757508 0.415001 Cl\n0.860850 0.757508 0.915001 Cl\n0.660126 0.887832 0.107138 Cl\n0.339874 0.112168 0.892862 Cl\n0.160126 0.112168 0.392862 Cl\n0.139150 0.242492 0.084999 Cl\n0.168389 0.821440 0.757245 O\n0.847343 0.505727 0.775760 O\n0.978475 0.815818 0.265035 O\n0.521525 0.815818 0.765035 O\n0.331611 0.821440 0.257245 O\n0.831611 0.178560 0.242755 O\n0.021525 0.184182 0.734965 O\n0.652657 0.505727 0.275760 O\n0.668389 0.178560 0.742755 O\n0.478475 0.184182 0.234965 O\n0.152657 0.494273 0.224240 O\n0.347343 0.494273 0.724240 O\n",
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"elements": [
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],
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"density": 3.8069539588352264,
"density_atomic": 0.0407038979737593,
"volume": 786.1654925685381,
"volume_molar": 14.79499767782022,
"formula_full": "Rb4 Er4 Se4 Cl8 O12",
"formula_reduced": "RbErSeCl2O3",
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"energy": -188.25886304,
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"energy_uncorrected": -175.10286304,
"band_gap": 4.244,
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"total_magnetization": 2.7e-05,
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"updated_at": "2021-11-28T01:36:53.002000Z",
"spacegroup": 14
},
{
"id": "mp-1209082",
"created_at": "2022-09-04T14:45:09.533984Z",
"structure_string": "Rb2 Y2 Se2 Cl4 O6\n1.0\n-6.675678 0.000000 0.000000\n-0.133008 -7.096597 0.000000\n2.362313 1.296357 8.544000\nRb Y Se Cl O\n2 2 2 4 6\ndirect\n0.734768 0.716213 0.614793 Rb\n0.265232 0.283787 0.385207 Rb\n0.641074 0.252885 0.018803 Y\n0.358926 0.747115 0.981197 Y\n0.866903 0.760530 0.087543 Se\n0.133097 0.239470 0.912457 Se\n0.743245 0.324428 0.332033 Cl\n0.256755 0.675572 0.667967 Cl\n0.391009 0.807027 0.287038 Cl\n0.608991 0.192973 0.712962 Cl\n0.680728 0.577349 0.015811 O\n0.319272 0.422651 0.984189 O\n0.682943 0.929708 0.027327 O\n0.317057 0.070292 0.972673 O\n0.997185 0.258253 0.050650 O\n0.002815 0.741747 0.949350 O\n",
"nsites": 16,
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"elements": [
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"Y",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-Se-Y",
"density": 3.0541675661370413,
"density_atomic": 0.03952876257857167,
"volume": 404.7685522205927,
"volume_molar": 15.234832479336374,
"formula_full": "Rb2 Y2 Se2 Cl4 O6",
"formula_reduced": "RbYSeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -97.70008301,
"energy_per_atom": -6.106255188125,
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"updated_at": "2021-11-28T01:36:51.387000Z",
"spacegroup": 2
},
{
"id": "mp-1197812",
"created_at": "2022-09-04T14:44:46.709600Z",
"structure_string": "K4 Hg4 H8 I12 O4\n1.0\n8.697245 0.000000 0.000000\n0.000000 9.641588 0.000000\n0.000000 0.000000 11.982071\nK Hg H I O\n4 4 8 12 4\ndirect\n0.556597 0.844866 0.569776 K\n0.443403 0.155134 0.069776 K\n0.943403 0.344866 0.069776 K\n0.056597 0.655134 0.569776 K\n0.245097 0.202976 0.427302 Hg\n0.754903 0.797024 0.927302 Hg\n0.254903 0.702976 0.927302 Hg\n0.745097 0.297024 0.427302 Hg\n0.935657 0.933160 0.497177 H\n0.064343 0.066840 0.997177 H\n0.564343 0.433160 0.997177 H\n0.435657 0.566840 0.497177 H\n0.899637 0.969398 0.619744 H\n0.100363 0.030602 0.119744 H\n0.600363 0.469398 0.119744 H\n0.399637 0.530602 0.619744 H\n0.236783 0.922097 0.364879 I\n0.763217 0.077903 0.864879 I\n0.263217 0.422097 0.864879 I\n0.736783 0.577903 0.364879 I\n0.263816 0.415078 0.270338 I\n0.736184 0.584922 0.770338 I\n0.236184 0.915078 0.770338 I\n0.763816 0.084922 0.270338 I\n0.503928 0.227056 0.584555 I\n0.496072 0.772944 0.084555 I\n0.996072 0.727056 0.084555 I\n0.003928 0.272944 0.584555 I\n0.877558 0.900155 0.562268 O\n0.122442 0.099845 0.062268 O\n0.622442 0.400155 0.062268 O\n0.377558 0.599845 0.562268 O\n",
"nsites": 32,
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"elements": [
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"H",
"I",
"O"
],
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"density": 4.220378118135197,
"density_atomic": 0.03184841443097207,
"volume": 1004.7595954692338,
"volume_molar": 18.9087616058637,
"formula_full": "K4 Hg4 H8 I12 O4",
"formula_reduced": "KHgH2I3O",
"formula_anonymous": "ABCD2E3",
"energy": -105.94616321,
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"updated_at": "2021-11-28T01:36:43.629000Z",
"spacegroup": 33
},
{
"id": "mp-558504",
"created_at": "2022-09-04T14:45:41.150011Z",
"structure_string": "Ba8 Zn8 Te8 Cl16 O24\n1.0\n5.722314 0.000000 0.000000\n0.000000 12.521301 0.000000\n0.000000 0.000000 19.819857\nBa Zn Te Cl O\n8 8 8 16 24\ndirect\n0.250000 0.332556 0.669934 Ba\n0.250000 0.942932 0.289557 Ba\n0.250000 0.832556 0.830066 Ba\n0.750000 0.667444 0.330066 Ba\n0.750000 0.557068 0.789557 Ba\n0.250000 0.442932 0.210443 Ba\n0.750000 0.167444 0.169934 Ba\n0.750000 0.057068 0.710443 Ba\n0.250000 0.570214 0.927490 Zn\n0.750000 0.013824 0.906382 Zn\n0.250000 0.486176 0.406382 Zn\n0.750000 0.429786 0.072510 Zn\n0.250000 0.986176 0.093618 Zn\n0.250000 0.070214 0.572510 Zn\n0.750000 0.513824 0.593618 Zn\n0.750000 0.929786 0.427490 Zn\n0.750000 0.859874 0.160651 Te\n0.750000 0.359874 0.339349 Te\n0.750000 0.225401 0.548850 Te\n0.250000 0.140126 0.839349 Te\n0.250000 0.274599 0.048850 Te\n0.250000 0.774599 0.451150 Te\n0.750000 0.725401 0.951150 Te\n0.250000 0.640126 0.660651 Te\n0.250000 0.375620 0.495234 Cl\n0.750000 0.439806 0.959720 Cl\n0.250000 0.940607 0.654779 Cl\n0.250000 0.694133 0.240705 Cl\n0.250000 0.060194 0.459720 Cl\n0.750000 0.559393 0.154779 Cl\n0.750000 0.624380 0.504766 Cl\n0.250000 0.560194 0.040280 Cl\n0.250000 0.440607 0.845221 Cl\n0.750000 0.939806 0.540280 Cl\n0.750000 0.805867 0.740705 Cl\n0.750000 0.059393 0.345221 Cl\n0.250000 0.194133 0.259295 Cl\n0.250000 0.875620 0.004766 Cl\n0.750000 0.305867 0.759295 Cl\n0.750000 0.124380 0.995234 Cl\n0.492865 0.830328 0.395766 O\n0.507135 0.169672 0.604234 O\n0.507135 0.669672 0.895766 O\n0.506405 0.464395 0.338797 O\n0.250000 0.660834 0.753172 O\n0.750000 0.839166 0.253172 O\n0.506405 0.964395 0.161203 O\n0.250000 0.641794 0.407345 O\n0.750000 0.358206 0.592655 O\n0.007135 0.830328 0.395766 O\n0.750000 0.339166 0.246828 O\n0.992865 0.669672 0.895766 O\n0.993595 0.464395 0.338797 O\n0.250000 0.160834 0.746828 O\n0.750000 0.858206 0.907345 O\n0.992865 0.169672 0.604234 O\n0.493595 0.535605 0.661203 O\n0.006405 0.035605 0.838797 O\n0.993595 0.964395 0.161203 O\n0.250000 0.141794 0.092655 O\n0.492865 0.330328 0.104234 O\n0.007135 0.330328 0.104234 O\n0.493595 0.035605 0.838797 O\n0.006405 0.535605 0.661203 O\n",
"nsites": 64,
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"elements": [
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"O"
],
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"density": 4.2023869468977875,
"density_atomic": 0.04506696547806863,
"volume": 1420.1089272616978,
"volume_molar": 13.362649772660228,
"formula_full": "Ba8 Zn8 Te8 Cl16 O24",
"formula_reduced": "BaZnTeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -335.26674393,
"energy_per_atom": -5.23854287390625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:12.566000Z",
"spacegroup": 62
},
{
"id": "mp-699450",
"created_at": "2022-09-04T14:45:55.956542Z",
"structure_string": "Li8 H16 S8 N8 O24\n1.0\n5.184184 0.000000 0.000000\n0.000000 8.602452 0.000000\n0.000000 0.000000 16.957800\nLi H S N O\n8 16 8 8 24\ndirect\n0.449533 0.275226 0.402904 Li\n0.550467 0.775226 0.597096 Li\n0.449533 0.775226 0.097096 Li\n0.550467 0.275226 0.902904 Li\n0.958635 0.471642 0.347703 Li\n0.041365 0.971642 0.652297 Li\n0.958635 0.971642 0.152297 Li\n0.041365 0.471642 0.847703 Li\n0.200790 0.936111 0.383985 H\n0.799210 0.436111 0.616015 H\n0.200790 0.436111 0.116015 H\n0.799210 0.936111 0.883985 H\n0.485812 0.723653 0.297849 H\n0.514188 0.223653 0.702151 H\n0.485812 0.223653 0.202151 H\n0.514188 0.723653 0.797849 H\n0.860778 0.065105 0.514470 H\n0.139222 0.565105 0.485530 H\n0.860778 0.565105 0.985530 H\n0.139222 0.065105 0.014470 H\n0.887019 0.893283 0.385366 H\n0.112981 0.393283 0.614634 H\n0.887019 0.393283 0.114634 H\n0.112981 0.893283 0.885366 H\n0.485151 0.637580 0.415431 S\n0.514849 0.137580 0.584569 S\n0.485151 0.137580 0.084569 S\n0.514849 0.637580 0.915431 S\n0.950148 0.121380 0.330062 S\n0.049852 0.621380 0.669938 S\n0.950148 0.621380 0.169938 S\n0.049852 0.121380 0.830062 S\n0.497687 0.766490 0.354395 N\n0.502313 0.266490 0.645605 N\n0.497687 0.266490 0.145605 N\n0.502313 0.766490 0.854395 N\n0.018211 0.981508 0.394601 N\n0.981789 0.481508 0.605399 N\n0.018211 0.481508 0.105399 N\n0.981789 0.981508 0.894601 N\n0.175972 0.586570 0.429273 O\n0.824028 0.086570 0.570727 O\n0.175972 0.086570 0.070727 O\n0.824028 0.586570 0.929273 O\n0.564475 0.692401 0.492789 O\n0.435525 0.192401 0.507211 O\n0.564475 0.192401 0.007211 O\n0.435525 0.692401 0.992789 O\n0.603267 0.486433 0.392388 O\n0.396733 0.986433 0.607612 O\n0.603267 0.986433 0.107612 O\n0.396733 0.486433 0.892388 O\n0.674180 0.150183 0.339578 O\n0.325820 0.650183 0.660422 O\n0.674180 0.650183 0.160422 O\n0.325820 0.150183 0.839578 O\n0.105967 0.257155 0.355363 O\n0.894033 0.757155 0.644637 O\n0.105967 0.757155 0.144637 O\n0.894033 0.257155 0.855363 O\n0.019826 0.072379 0.250201 O\n0.980174 0.572379 0.749799 O\n0.019826 0.572379 0.249799 O\n0.980174 0.072379 0.750201 O\n",
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],
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"density_atomic": 0.08462677671992246,
"volume": 756.261817838247,
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"formula_full": "Li8 H16 S8 N8 O24",
"formula_reduced": "LiH2SNO3",
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"energy": -377.32153819,
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"updated_at": "2021-11-28T01:37:09.721000Z",
"spacegroup": 29
},
{
"id": "mp-1215792",
"created_at": "2022-09-04T14:47:57.757577Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.534332 0.000000 0.000000\n-0.003204 5.537886 0.000000\n-2.749071 -2.765905 5.516766\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245208 0.763369 0.507489 Zn\n0.986544 0.986729 0.991233 Cu\n0.763708 0.245745 0.508767 Cu\n0.504790 0.505317 0.993548 Sn\n0.370704 0.361182 0.260711 Se\n0.888510 0.897124 0.258404 S\n0.104222 0.628470 0.739720 S\n0.636314 0.112065 0.740128 S\n",
"nsites": 8,
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],
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"density": 4.776596122643641,
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"volume": 169.08060110784228,
"volume_molar": 12.727839745710478,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
"formula_anonymous": "ABCD2E3",
"energy": -34.83675259,
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"updated_at": "2021-11-28T01:38:11.694000Z",
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},
{
"id": "mp-766498",
"created_at": "2022-09-04T14:47:55.692358Z",
"structure_string": "Li4 Mn4 C4 O12 F8\n1.0\n6.399323 0.000000 0.000000\n0.000000 7.128210 0.000000\n0.000000 0.000000 8.104467\nLi Mn C O F\n4 4 4 12 8\ndirect\n0.750000 0.262096 0.290262 Li\n0.750000 0.762096 0.209738 Li\n0.250000 0.737904 0.709738 Li\n0.250000 0.237904 0.790262 Li\n0.750000 0.927218 0.623486 Mn\n0.750000 0.427218 0.876514 Mn\n0.250000 0.572782 0.123486 Mn\n0.250000 0.072782 0.376514 Mn\n0.750000 0.574382 0.547014 C\n0.750000 0.074382 0.952986 C\n0.250000 0.925618 0.047014 C\n0.250000 0.425618 0.452986 C\n0.750000 0.226980 0.045264 O\n0.750000 0.726980 0.454736 O\n0.750000 0.411291 0.495215 O\n0.750000 0.911291 0.004785 O\n0.750000 0.121241 0.793021 O\n0.750000 0.621241 0.706979 O\n0.250000 0.088709 0.995215 O\n0.250000 0.878759 0.206979 O\n0.250000 0.378759 0.293021 O\n0.250000 0.588709 0.504785 O\n0.250000 0.273020 0.545264 O\n0.250000 0.773020 0.954736 O\n0.956685 0.575817 0.141317 F\n0.956685 0.075817 0.358683 F\n0.543315 0.575817 0.141317 F\n0.543315 0.075817 0.358683 F\n0.456685 0.424183 0.858683 F\n0.456685 0.924183 0.641317 F\n0.043315 0.924183 0.641317 F\n0.043315 0.424183 0.858683 F\n",
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],
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"density": 2.872613251128553,
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"volume": 369.69108284803053,
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"formula_full": "Li4 Mn4 C4 O12 F8",
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"energy": -229.73226699,
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"spacegroup": 62
},
{
"id": "mp-634062",
"created_at": "2022-09-04T14:41:08.483733Z",
"structure_string": "Rb2 Cd2 H4 I6 O2\n1.0\n5.121581 5.547301 0.000000\n-5.121581 5.547301 0.000000\n0.000000 0.078915 8.986593\nRb Cd H I O\n2 2 4 6 2\ndirect\n0.491865 0.712852 0.826013 Rb\n0.712852 0.491865 0.326013 Rb\n0.033505 0.965867 0.500050 Cd\n0.965867 0.033505 0.000050 Cd\n0.870345 0.487594 0.678025 H\n0.487594 0.870345 0.178025 H\n0.730622 0.347496 0.679193 H\n0.347496 0.730622 0.179193 H\n0.197190 0.621036 0.494555 I\n0.621036 0.197190 0.994555 I\n0.153753 0.167959 0.248680 I\n0.167959 0.153753 0.748680 I\n0.662050 0.990875 0.494248 I\n0.990875 0.662050 0.994248 I\n0.746029 0.470762 0.651736 O\n0.470762 0.746029 0.151736 O\n",
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"elements": [
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