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{
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"results": [
{
"id": "mp-1193756",
"created_at": "2022-09-04T14:46:34.354691Z",
"structure_string": "Te14 Ir2 Cl14\n1.0\n9.477349 0.000000 0.000000\n4.061635 9.520043 0.000000\n4.619924 2.582910 10.394872\nTe Ir Cl\n14 2 14\ndirect\n0.793506 0.051210 0.298379 Te\n0.206494 0.948790 0.701621 Te\n0.653361 0.287410 0.119935 Te\n0.346639 0.712590 0.880065 Te\n0.068601 0.154436 0.195623 Te\n0.931399 0.845564 0.804377 Te\n0.044743 0.659308 0.016088 Te\n0.955257 0.340692 0.983912 Te\n0.807431 0.053491 0.969043 Te\n0.192569 0.946509 0.030957 Te\n0.659865 0.763786 0.272541 Te\n0.340135 0.236214 0.727459 Te\n0.056759 0.658204 0.339578 Te\n0.943241 0.341796 0.660422 Te\n0.927447 0.850965 0.159082 Ir\n0.072553 0.149035 0.840918 Ir\n0.674251 0.739702 0.038310 Cl\n0.325749 0.260298 0.961690 Cl\n0.803514 0.494660 0.310229 Cl\n0.196486 0.505340 0.689771 Cl\n0.648522 0.742513 0.494010 Cl\n0.351478 0.257487 0.505990 Cl\n0.468632 0.031802 0.268199 Cl\n0.531368 0.968198 0.731801 Cl\n0.209286 0.462132 0.207988 Cl\n0.790714 0.537868 0.792012 Cl\n0.320021 0.676075 0.284314 Cl\n0.679979 0.323925 0.715686 Cl\n0.980949 0.844174 0.470220 Cl\n0.019051 0.155826 0.529780 Cl\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.722324670518262,
"density_atomic": 0.031987207319774925,
"volume": 937.8749354418819,
"volume_molar": 18.826716255023083,
"formula_full": "Te14 Ir2 Cl14",
"formula_reduced": "Te7IrCl7",
"formula_anonymous": "AB7C7",
"energy": -109.50247813,
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"updated_at": "2021-11-28T01:37:29.266000Z",
"spacegroup": 2
},
{
"id": "mp-1206836",
"created_at": "2022-09-04T14:46:34.680791Z",
"structure_string": "Rb2 Tc1 I6\n1.0\n0.000000 5.696959 5.696959\n5.696959 0.000000 5.696959\n5.696959 5.696959 0.000000\nRb Tc I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Tc\n0.759861 0.240139 0.240139 I\n0.240139 0.759861 0.759861 I\n0.240139 0.759861 0.240139 I\n0.759861 0.240139 0.759861 I\n0.240139 0.240139 0.759861 I\n0.759861 0.759861 0.240139 I\n",
"nsites": 9,
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"elements": [
"Rb",
"Tc",
"I"
],
"chemical_system": "I-Rb-Tc",
"density": 4.626790449712139,
"density_atomic": 0.024337907266005702,
"volume": 369.7935036744458,
"volume_molar": 24.743872569567664,
"formula_full": "Rb2 Tc1 I6",
"formula_reduced": "Rb2TcI6",
"formula_anonymous": "AB2C6",
"energy": -30.41538821,
"energy_per_atom": -3.379487578888889,
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"energy_uncorrected": -28.14138821,
"band_gap": 0.5449999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000704,
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"updated_at": "2021-11-28T01:37:36.880000Z",
"spacegroup": 225
},
{
"id": "mp-1343159",
"created_at": "2022-09-04T14:46:34.693742Z",
"structure_string": "Li4 Cr4 O14\n1.0\n6.537807 0.000000 0.000000\n-2.370608 6.823689 0.000000\n-0.013811 -3.439029 6.509524\nLi Cr O\n4 4 14\ndirect\n0.702073 0.113805 0.828438 Li\n0.295471 0.727619 0.699823 Li\n0.704529 0.272381 0.300177 Li\n0.297927 0.886195 0.171562 Li\n0.783736 0.680749 0.827601 Cr\n0.798529 0.713254 0.385287 Cr\n0.201471 0.286746 0.614713 Cr\n0.216264 0.319251 0.172399 Cr\n0.649803 0.429398 0.949567 O\n0.994102 0.731488 0.986518 O\n0.903302 0.716907 0.627231 O\n0.622349 0.860018 0.733806 O\n0.314559 0.539856 0.580361 O\n0.373275 0.118277 0.762752 O\n0.983394 0.197867 0.716326 O\n0.016606 0.802133 0.283674 O\n0.626725 0.881723 0.237248 O\n0.685441 0.460144 0.419639 O\n0.377651 0.139982 0.266194 O\n0.096698 0.283093 0.372769 O\n0.005898 0.268512 0.013482 O\n0.350197 0.570602 0.050433 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.628819911795946,
"density_atomic": 0.07575688824856029,
"volume": 290.4026354384757,
"volume_molar": 7.949297944024842,
"formula_full": "Li4 Cr4 O14",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -125.77228117,
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"updated_at": "2021-11-28T01:37:37.139000Z",
"spacegroup": 2
},
{
"id": "mp-1236309",
"created_at": "2022-09-04T14:46:34.705050Z",
"structure_string": "Li1 Zn4 Sn4 O8\n1.0\n3.267573 0.018673 0.676161\n1.743271 8.560680 -0.443477\n-0.292801 -1.015778 9.665656\nLi Zn Sn O\n1 4 4 8\ndirect\n0.384452 0.100717 0.636355 Li\n0.560738 0.075915 0.307956 Zn\n0.424484 0.890056 0.765319 Zn\n0.314858 0.769632 0.103629 Zn\n0.688627 0.186636 0.941685 Zn\n0.777938 0.408146 0.543117 Sn\n0.958500 0.396062 0.192110 Sn\n0.050292 0.544704 0.856839 Sn\n0.161677 0.754592 0.426947 Sn\n0.546035 0.867962 0.545393 O\n0.109930 0.322281 0.963735 O\n0.891204 0.635023 0.085292 O\n0.387121 0.234046 0.498187 O\n0.852544 0.030591 0.769037 O\n0.564966 0.214410 0.160920 O\n0.142178 0.935509 0.285014 O\n0.438444 0.738679 0.886937 O\n",
"nsites": 17,
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"elements": [
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"Zn",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-Zn",
"density": 5.377488410341621,
"density_atomic": 0.06317651584521432,
"volume": 269.08733051456755,
"volume_molar": 9.5322457711257,
"formula_full": "Li1 Zn4 Sn4 O8",
"formula_reduced": "LiZn4(SnO2)4",
"formula_anonymous": "AB4C4D8",
"energy": -89.07876861999999,
"energy_per_atom": -5.239927565882352,
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"band_gap": 0.0,
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"total_magnetization": 8.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.161000Z",
"spacegroup": 8
},
{
"id": "mp-744713",
"created_at": "2022-09-04T14:46:34.263527Z",
"structure_string": "Na4 Fe12 P8 H32 O56\n1.0\n7.419177 0.000000 0.000000\n0.000000 7.419177 0.000000\n0.000000 0.000000 19.643488\nNa Fe P H O\n4 12 8 32 56\ndirect\n0.873981 0.126019 0.250000 Na\n0.126019 0.873981 0.750000 Na\n0.626019 0.626019 0.000000 Na\n0.373981 0.373981 0.500000 Na\n0.892376 0.393177 0.492351 Fe\n0.107624 0.606823 0.992351 Fe\n0.893177 0.607624 0.242351 Fe\n0.106823 0.392376 0.742351 Fe\n0.606823 0.107624 0.007649 Fe\n0.393177 0.892376 0.507649 Fe\n0.607624 0.893177 0.757649 Fe\n0.392376 0.106823 0.257649 Fe\n0.602680 0.397320 0.750000 Fe\n0.397320 0.602680 0.250000 Fe\n0.897320 0.897320 0.500000 Fe\n0.102680 0.102680 0.000000 Fe\n0.640205 0.132614 0.399445 P\n0.359795 0.867386 0.899445 P\n0.632614 0.859795 0.149445 P\n0.367386 0.140205 0.649445 P\n0.867386 0.359795 0.100555 P\n0.132614 0.640205 0.600555 P\n0.859795 0.632614 0.850555 P\n0.140205 0.367386 0.350555 P\n0.570095 0.149973 0.836975 H\n0.429905 0.850027 0.336975 H\n0.649973 0.929905 0.586975 H\n0.350027 0.070095 0.086975 H\n0.850027 0.429905 0.663025 H\n0.149973 0.570095 0.163025 H\n0.929905 0.649973 0.413025 H\n0.070095 0.350027 0.913025 H\n0.616993 0.401206 0.599402 H\n0.383007 0.598794 0.099402 H\n0.901206 0.883007 0.349402 H\n0.098794 0.116993 0.849402 H\n0.598794 0.383007 0.900598 H\n0.401206 0.616993 0.400598 H\n0.883007 0.901206 0.650598 H\n0.116993 0.098794 0.150598 H\n0.653741 0.601863 0.568115 H\n0.346259 0.398137 0.068115 H\n0.101863 0.846259 0.318115 H\n0.898137 0.153741 0.818115 H\n0.398137 0.346259 0.931885 H\n0.601863 0.653741 0.431885 H\n0.846259 0.101863 0.681885 H\n0.153741 0.898137 0.181885 H\n0.015224 0.163298 0.568410 H\n0.984776 0.836702 0.068410 H\n0.663298 0.484776 0.318410 H\n0.336702 0.515224 0.818410 H\n0.836702 0.984776 0.931590 H\n0.163298 0.015224 0.431590 H\n0.484776 0.663298 0.681590 H\n0.515224 0.336702 0.181590 H\n0.466609 0.071265 0.436261 O\n0.533391 0.928735 0.936261 O\n0.571265 0.033391 0.186261 O\n0.428735 0.966609 0.686261 O\n0.928735 0.533391 0.063739 O\n0.071265 0.466609 0.563739 O\n0.033391 0.571265 0.813739 O\n0.966609 0.428735 0.313739 O\n0.795360 0.992550 0.409949 O\n0.204640 0.007450 0.909949 O\n0.492550 0.704640 0.159949 O\n0.507450 0.295360 0.659949 O\n0.007450 0.204640 0.090051 O\n0.992550 0.795360 0.590051 O\n0.704640 0.492550 0.840051 O\n0.295360 0.507450 0.340051 O\n0.696644 0.317666 0.429288 O\n0.303356 0.682334 0.929288 O\n0.817666 0.803356 0.179288 O\n0.182334 0.196644 0.679288 O\n0.682334 0.303356 0.070712 O\n0.317666 0.696644 0.570712 O\n0.803356 0.817666 0.820712 O\n0.196644 0.182334 0.320712 O\n0.605540 0.151456 0.321875 O\n0.394460 0.848544 0.821875 O\n0.651456 0.894460 0.071875 O\n0.348544 0.105540 0.571875 O\n0.848544 0.394460 0.178125 O\n0.151456 0.605540 0.678125 O\n0.894460 0.651456 0.928125 O\n0.105540 0.348544 0.428125 O\n0.634554 0.148661 0.793307 O\n0.365446 0.851339 0.293307 O\n0.648661 0.865446 0.543307 O\n0.351339 0.134554 0.043307 O\n0.851339 0.365446 0.706693 O\n0.148661 0.634554 0.206693 O\n0.865446 0.648661 0.456693 O\n0.134554 0.351339 0.956693 O\n0.672719 0.471218 0.560709 O\n0.327281 0.528782 0.060709 O\n0.971218 0.827281 0.310709 O\n0.028782 0.172719 0.810709 O\n0.528782 0.327281 0.939291 O\n0.471218 0.672719 0.439291 O\n0.827281 0.971218 0.689291 O\n0.172719 0.028782 0.189291 O\n0.912262 0.151468 0.537459 O\n0.087738 0.848532 0.037459 O\n0.651468 0.587738 0.287459 O\n0.348532 0.412262 0.787459 O\n0.848532 0.087738 0.962541 O\n0.151468 0.912262 0.462541 O\n0.587738 0.651468 0.712541 O\n0.412262 0.348532 0.212541 O\n",
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"formula_full": "Na4 Fe12 P8 H32 O56",
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"spacegroup": 92
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{
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"structure_string": "Mn2 W2 N4\n1.0\n1.521865 -2.635948 0.000000\n1.521865 2.635948 0.000000\n0.000000 0.000000 10.289098\nMn W N\n2 2 4\ndirect\n0.000000 0.000000 0.985304 Mn\n0.000000 0.000000 0.485304 Mn\n0.666667 0.333333 0.291784 W\n0.333333 0.666667 0.791784 W\n0.666667 0.333333 0.942169 N\n0.333333 0.666667 0.442169 N\n0.000000 0.000000 0.180743 N\n0.000000 0.000000 0.680743 N\n",
"nsites": 8,
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"formula_full": "Mn2 W2 N4",
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{
"id": "mp-998949",
"created_at": "2022-09-04T14:46:34.302106Z",
"structure_string": "Ti2 Pt2\n1.0\n2.797140 0.000000 0.000000\n0.000000 4.627689 0.000000\n0.000000 0.000000 4.884919\nTi Pt\n2 2\ndirect\n0.500000 0.250000 0.700620 Ti\n0.500000 0.750000 0.299380 Ti\n0.000000 0.250000 0.189705 Pt\n0.000000 0.750000 0.810295 Pt\n",
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"elements": [
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"formula_full": "Ti2 Pt2",
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{
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"created_at": "2022-09-04T14:46:34.302606Z",
"structure_string": "Zr3 Co1 F6\n1.0\n-3.045371 -6.039073 1.793445\n-1.567911 4.960334 0.637038\n6.213441 0.963471 -9.284246\nZr Co F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.130488 0.485705 0.868059 F\n0.869512 0.514295 0.131941 F\n0.866935 0.740985 0.613127 F\n0.133065 0.259014 0.386873 F\n0.177530 0.571785 0.650841 F\n0.822470 0.428215 0.349159 F\n",
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{
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