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{
"id": "mp-1209962",
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"structure_string": "Na1 V1 H8 N2 F6\n1.0\n0.000000 4.290843 4.290843\n4.290843 0.000000 4.290843\n4.290843 4.290843 0.000000\nNa V H N F\n1 1 8 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.318941 0.318941 0.318941 H\n0.681059 0.681059 0.681059 H\n0.318941 0.318941 0.043176 H\n0.318941 0.043176 0.318941 H\n0.681059 0.681059 0.956824 H\n0.681059 0.956824 0.681059 H\n0.043176 0.318941 0.318941 H\n0.956824 0.681059 0.681059 H\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.767409 0.232591 0.232591 F\n0.232591 0.767409 0.767409 F\n0.232591 0.767409 0.232591 F\n0.767409 0.232591 0.767409 F\n0.232591 0.232591 0.767409 F\n0.767409 0.767409 0.232591 F\n",
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{
"id": "mp-1147545",
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{
"id": "mp-6798",
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"structure_string": "Ba2 Na1 Re1 O6\n1.0\n0.000000 4.210653 4.210653\n4.210653 0.000000 4.210653\n4.210653 4.210653 0.000000\nBa Na Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Re\n0.726060 0.726060 0.273940 O\n0.726060 0.273940 0.726060 O\n0.273940 0.726060 0.273940 O\n0.726060 0.273940 0.273940 O\n0.273940 0.273940 0.726060 O\n0.273940 0.726060 0.726060 O\n",
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"formula_full": "Ba2 Na1 Re1 O6",
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},
{
"id": "mp-756447",
"created_at": "2022-09-04T14:45:41.223378Z",
"structure_string": "Ti3 Mn3 Te2 O16\n1.0\n3.007700 5.402753 0.000000\n-3.007700 5.402753 0.000000\n0.000000 0.460032 9.274832\nTi Mn Te O\n3 3 2 16\ndirect\n0.338721 0.837390 0.792986 Ti\n0.837390 0.338721 0.792986 Ti\n0.166466 0.166466 0.285450 Ti\n0.830711 0.830711 0.797279 Mn\n0.169144 0.662226 0.295719 Mn\n0.662226 0.169144 0.295719 Mn\n0.670637 0.670637 0.512555 Te\n0.335251 0.335251 0.012980 Te\n0.367356 0.836472 0.395870 O\n0.526134 0.526134 0.654170 O\n0.645664 0.645664 0.897375 O\n0.012406 0.012406 0.708635 O\n0.003635 0.003635 0.209701 O\n0.836472 0.367356 0.395870 O\n0.507040 0.948711 0.649807 O\n0.948711 0.507040 0.649807 O\n0.183385 0.183385 0.892061 O\n0.832331 0.832331 0.408017 O\n0.039942 0.461405 0.147480 O\n0.461405 0.039942 0.147480 O\n0.329182 0.329182 0.387223 O\n0.186267 0.648561 0.900233 O\n0.469229 0.469229 0.154936 O\n0.648561 0.186267 0.900233 O\n",
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"formula_full": "Ti3 Mn3 Te2 O16",
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"spacegroup": 8
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{
"id": "mp-1221784",
"created_at": "2022-09-04T14:45:41.224215Z",
"structure_string": "Na10 B18 H6 O35\n1.0\n6.752439 0.000000 0.000000\n1.404956 9.362096 0.000000\n2.983612 0.935152 11.515959\nNa B H O\n10 18 6 35\ndirect\n0.388832 0.809672 0.063542 Na\n0.605528 0.186760 0.942100 Na\n0.589228 0.822819 0.377899 Na\n0.398743 0.155084 0.613300 Na\n0.761266 0.578590 0.905754 Na\n0.243915 0.424163 0.092140 Na\n0.020149 0.941632 0.769126 Na\n0.995887 0.036012 0.230418 Na\n0.224018 0.558716 0.611488 Na\n0.781683 0.460284 0.382310 Na\n0.748528 0.576084 0.161057 B\n0.251820 0.421959 0.836673 B\n0.049183 0.729378 0.427344 B\n0.950668 0.305684 0.568013 B\n0.367621 0.627143 0.293201 B\n0.629782 0.371413 0.709316 B\n0.772635 0.760417 0.616715 B\n0.222405 0.230906 0.382771 B\n0.027935 0.660815 0.231946 B\n0.969245 0.332428 0.773807 B\n0.398194 0.844030 0.649420 B\n0.597227 0.164419 0.351704 B\n0.886725 0.800574 0.070376 B\n0.115507 0.195931 0.933711 B\n0.567743 0.872691 0.796870 B\n0.434767 0.124787 0.204778 B\n0.350894 0.671422 0.827716 B\n0.648634 0.329520 0.172887 B\n0.707409 0.932314 0.916553 H\n0.295830 0.066747 0.084580 H\n0.993631 0.990528 0.999069 H\n0.207861 0.889660 0.525275 H\n0.800914 0.162521 0.451816 H\n0.937999 0.944232 0.431244 H\n0.260510 0.622718 0.209146 O\n0.738752 0.374005 0.791625 O\n0.753411 0.701741 0.071706 O\n0.249772 0.298074 0.925037 O\n0.294897 0.720764 0.725107 O\n0.702487 0.283683 0.276911 O\n0.261852 0.929614 0.583025 O\n0.721721 0.094101 0.432577 O\n0.944645 0.545243 0.193953 O\n0.057828 0.450701 0.799909 O\n0.580140 0.611742 0.268271 O\n0.421446 0.387661 0.728020 O\n0.433221 0.943107 0.725567 O\n0.566712 0.058302 0.280764 O\n0.294867 0.544363 0.888658 O\n0.704380 0.454163 0.108376 O\n0.769429 0.804621 0.724099 O\n0.226183 0.189572 0.276429 O\n0.996872 0.796500 0.154153 O\n0.999667 0.201470 0.849959 O\n0.470362 0.746238 0.873267 O\n0.528121 0.252415 0.130317 O\n0.909664 0.907066 0.980831 O\n0.096724 0.092165 0.022098 O\n0.595188 0.777891 0.575299 O\n0.393955 0.232247 0.422742 O\n0.267562 0.655590 0.406000 O\n0.736779 0.343430 0.594514 O\n0.955806 0.696322 0.552365 O\n0.025803 0.277526 0.452703 O\n0.608165 0.973452 0.868780 O\n0.401353 0.025707 0.129927 O\n0.934358 0.680920 0.353785 O\n0.062872 0.297966 0.648225 O\n0.071192 0.885287 0.404840 O\n",
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"formula_full": "Na10 B18 H6 O35",
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{
"id": "mp-1008785",
"created_at": "2022-09-04T14:45:41.256297Z",
"structure_string": "Ru1 O2\n1.0\n0.000000 2.428586 2.428586\n2.428586 0.000000 2.428586\n2.428586 2.428586 0.000000\nRu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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{
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"structure_string": "Al16 O24\n1.0\n-5.654784 0.000000 0.000000\n2.798666 4.917620 0.000000\n-0.153778 -0.507183 -13.631238\nAl O\n16 24\ndirect\n0.816777 0.154007 0.961696 Al\n0.312862 0.136578 0.834263 Al\n0.122809 0.791859 0.660459 Al\n0.303667 0.642362 0.839165 Al\n0.814673 0.631077 0.833828 Al\n0.654093 0.844059 0.287103 Al\n0.942298 0.939506 0.489833 Al\n0.316487 0.163612 0.333966 Al\n0.145115 0.320603 0.643777 Al\n0.642070 0.817613 0.666923 Al\n0.499365 0.023299 0.495463 Al\n0.665781 0.327793 0.173353 Al\n0.978964 0.465405 0.380241 Al\n0.134392 0.324060 0.172088 Al\n0.145717 0.821697 0.062651 Al\n0.492220 0.507081 0.013509 Al\n0.635946 0.321633 0.910536 O\n0.002523 0.496774 0.751579 O\n0.166141 0.320833 0.913092 O\n0.141639 0.815025 0.913925 O\n0.468869 0.481605 0.758398 O\n0.318335 0.656572 0.597432 O\n0.635690 0.836219 0.419717 O\n0.445720 0.943770 0.757705 O\n0.815867 0.680030 0.590979 O\n0.636140 0.792255 0.916253 O\n0.803434 0.119145 0.589505 O\n0.978926 0.954094 0.755638 O\n0.004812 0.019652 0.249534 O\n0.157642 0.828408 0.422363 O\n0.487600 0.024042 0.249335 O\n0.127535 0.274017 0.423354 O\n0.330692 0.183970 0.084032 O\n0.277905 0.108377 0.589174 O\n0.473147 0.479338 0.248487 O\n0.630791 0.309270 0.418507 O\n0.823735 0.172195 0.087859 O\n0.797024 0.626641 0.083737 O\n0.978319 0.479986 0.249313 O\n0.301746 0.629270 0.082491 O\n",
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{
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"structure_string": "Mg7 Mo1\n1.0\n3.108864 -5.384711 0.000000\n3.108864 5.384711 0.000000\n0.000000 0.000000 4.934128\nMg Mo\n7 1\ndirect\n0.834506 0.669011 0.000000 Mg\n0.834506 0.165494 0.000000 Mg\n0.330989 0.165494 0.000000 Mg\n0.648553 0.824276 0.500000 Mg\n0.175724 0.824276 0.500000 Mg\n0.175724 0.351447 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.000000 Mo\n",
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{
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"structure_string": "Sn4 O8\n1.0\n3.571475 0.000000 0.000000\n0.000000 5.305233 0.000000\n0.000000 0.000000 7.310330\nSn O\n4 8\ndirect\n0.250000 0.266376 0.916867 Sn\n0.750000 0.733624 0.083133 Sn\n0.750000 0.233624 0.416867 Sn\n0.250000 0.766376 0.583133 Sn\n0.750000 0.970370 0.632713 O\n0.750000 0.116149 0.114320 O\n0.250000 0.029630 0.367287 O\n0.250000 0.883851 0.885680 O\n0.250000 0.529630 0.132713 O\n0.250000 0.383851 0.614320 O\n0.750000 0.616149 0.385680 O\n0.750000 0.470370 0.867287 O\n",
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{
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"structure_string": "Cr2 S2 Br2\n1.0\n3.553350 0.000000 0.000000\n0.000000 4.744935 0.000000\n0.000000 0.000000 8.760497\nCr S Br\n2 2 2\ndirect\n0.500000 0.000000 0.882382 Cr\n0.000000 0.500000 0.117618 Cr\n0.500000 0.500000 0.935321 S\n0.000000 0.000000 0.064679 S\n0.000000 0.000000 0.677322 Br\n0.500000 0.500000 0.322678 Br\n",
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"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.838000Z",
"spacegroup": 59
},
{
"id": "mp-1342803",
"created_at": "2022-09-04T14:45:41.137755Z",
"structure_string": "Al4 W4 O14\n1.0\n6.700917 0.000000 0.000000\n2.964762 6.119409 0.000000\n2.941201 1.804758 5.884165\nAl W O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.368601 0.880009 0.360587 O\n0.631399 0.119991 0.639413 O\n0.625174 0.163850 0.073513 O\n0.981443 0.329217 0.335298 O\n0.174124 0.175270 0.002144 O\n0.100232 0.110792 0.657800 O\n0.664036 0.507805 0.183516 O\n0.649166 0.621977 0.614852 O\n0.018557 0.670783 0.664702 O\n0.335964 0.492195 0.816484 O\n0.899768 0.889208 0.342200 O\n0.374826 0.836150 0.926487 O\n0.350834 0.378023 0.385148 O\n0.825876 0.824730 0.997856 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Al",
"W",
"O"
],
"chemical_system": "Al-O-W",
"density": 7.345104735590984,
"density_atomic": 0.09117885178878662,
"volume": 241.2840211122905,
"volume_molar": 6.604756083077388,
"formula_full": "Al4 W4 O14",
"formula_reduced": "Al2W2O7",
"formula_anonymous": "A2B2C7",
"energy": -185.09950645000004,
"energy_per_atom": -8.413613929545456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.72950645,
"band_gap": 1.8039,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.368000Z",
"spacegroup": 2
},
{
"id": "mp-1175029",
"created_at": "2022-09-04T14:45:38.091879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.979025 0.000000 0.000000\n-1.309901 7.510957 0.000000\n-1.252239 -0.494851 9.664903\nLi Mn Co O\n7 2 3 12\ndirect\n0.742282 0.743100 0.755515 Li\n0.909495 0.588562 0.238970 Li\n0.085114 0.415592 0.752780 Li\n0.262244 0.252175 0.252710 Li\n0.427432 0.087741 0.750378 Li\n0.564403 0.906850 0.243074 Li\n0.349568 0.670743 0.009867 Li\n0.992770 0.993669 0.000330 Mn\n0.166360 0.833150 0.500425 Mn\n0.494796 0.497784 0.500410 Co\n0.669703 0.346552 0.995271 Co\n0.838665 0.168320 0.499389 Co\n0.397246 0.892285 0.890264 O\n0.498538 0.698861 0.383212 O\n0.699421 0.520905 0.883952 O\n0.882480 0.369212 0.383909 O\n0.013775 0.209612 0.888897 O\n0.231391 0.040427 0.386076 O\n0.107711 0.628958 0.617611 O\n0.312897 0.439473 0.113225 O\n0.451400 0.297785 0.615490 O\n0.601547 0.121687 0.101512 O\n0.835707 0.966908 0.618403 O\n0.965055 0.809651 0.118331 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0485850998612944,
"density_atomic": 0.11097989728927812,
"volume": 216.25538125559848,
"volume_molar": 5.426334775119498,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.0005136,
"energy_per_atom": -6.541688066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.5065136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.360000Z",
"spacegroup": 1
}
]
}