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{
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"results": [
{
"id": "mp-698364",
"created_at": "2022-09-04T14:45:26.043572Z",
"structure_string": "P6 H36 Ru2 C12 S12 O12\n1.0\n5.679208 7.178788 0.000000\n-5.679208 7.178788 0.000000\n0.000000 1.684423 13.085782\nP H Ru C S O\n6 36 2 12 12 12\ndirect\n0.647112 0.709789 0.650102 P\n0.290211 0.352888 0.849898 P\n0.352888 0.290211 0.349898 P\n0.709789 0.647112 0.150102 P\n0.066389 0.933611 0.750000 P\n0.933611 0.066389 0.250000 P\n0.693088 0.082311 0.657217 H\n0.917689 0.306912 0.842783 H\n0.306912 0.917689 0.342783 H\n0.082311 0.693088 0.157217 H\n0.593092 0.983944 0.755039 H\n0.016056 0.406908 0.744961 H\n0.406908 0.016056 0.244961 H\n0.983944 0.593092 0.255039 H\n0.521823 0.034321 0.630795 H\n0.965679 0.478177 0.869205 H\n0.478177 0.965679 0.369205 H\n0.034321 0.521823 0.130795 H\n0.890482 0.405748 0.530418 H\n0.594252 0.109518 0.969582 H\n0.109518 0.594252 0.469582 H\n0.405748 0.890482 0.030418 H\n0.689869 0.456085 0.526050 H\n0.543915 0.310131 0.973950 H\n0.310131 0.543915 0.473950 H\n0.456085 0.689869 0.026050 H\n0.770680 0.388249 0.645754 H\n0.611751 0.229320 0.854246 H\n0.229320 0.611751 0.354246 H\n0.388249 0.770680 0.145754 H\n0.075214 0.204872 0.540292 H\n0.795128 0.924786 0.959708 H\n0.924786 0.795128 0.459708 H\n0.204872 0.075214 0.040292 H\n0.147635 0.006138 0.537157 H\n0.993862 0.852365 0.962843 H\n0.852365 0.993862 0.462844 H\n0.006138 0.147635 0.037157 H\n0.233505 0.114610 0.610917 H\n0.885390 0.766495 0.889083 H\n0.766495 0.885390 0.389083 H\n0.114610 0.233505 0.110917 H\n0.335639 0.664361 0.750000 Ru\n0.664361 0.335639 0.250000 Ru\n0.623405 0.998642 0.672556 C\n0.001358 0.376595 0.827444 C\n0.376595 0.001358 0.327444 C\n0.998642 0.623405 0.172556 C\n0.783551 0.454126 0.572411 C\n0.545874 0.216449 0.927589 C\n0.216449 0.545874 0.427589 C\n0.454126 0.783551 0.072411 C\n0.127593 0.101780 0.584487 C\n0.898220 0.872407 0.915513 C\n0.872407 0.898220 0.415513 C\n0.101780 0.127593 0.084487 C\n0.600748 0.633747 0.794394 S\n0.366253 0.399252 0.705606 S\n0.399252 0.366253 0.205606 S\n0.633747 0.600748 0.294394 S\n0.452385 0.730889 0.584357 S\n0.269111 0.547615 0.915643 S\n0.547615 0.269111 0.415643 S\n0.730889 0.452385 0.084357 S\n0.264904 0.908725 0.811979 S\n0.091275 0.735096 0.688021 S\n0.735096 0.091275 0.188021 S\n0.908725 0.264904 0.311979 S\n0.714468 0.858492 0.636367 O\n0.141508 0.285532 0.863633 O\n0.285532 0.141508 0.363633 O\n0.858492 0.714468 0.136367 O\n0.789254 0.607160 0.589932 O\n0.392840 0.210746 0.910068 O\n0.210746 0.392840 0.410068 O\n0.607160 0.789254 0.089932 O\n0.022120 0.080228 0.672188 O\n0.919772 0.977880 0.827812 O\n0.977880 0.919772 0.327812 O\n0.080228 0.022120 0.172188 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"P",
"H",
"Ru",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-P-Ru-S",
"density": 1.7821749412362524,
"density_atomic": 0.07497585158610282,
"volume": 1067.010221392783,
"volume_molar": 8.032107181982628,
"formula_full": "P6 H36 Ru2 C12 S12 O12",
"formula_reduced": "P3H18RuC6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -445.41216461,
"energy_per_atom": -5.567652057625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.13216461,
"band_gap": 3.1255,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0039316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.837000Z",
"spacegroup": 15
},
{
"id": "mp-753686",
"created_at": "2022-09-04T14:45:25.332562Z",
"structure_string": "Li4 V2 Cr2 P4 O16 F4\n1.0\n-0.739471 5.320772 0.032658\n-7.339806 -2.835182 6.531066\n2.371408 2.449218 6.508343\nLi V Cr P O F\n4 2 2 4 16 4\ndirect\n0.981039 0.364238 0.446551 Li\n0.481040 0.864238 0.946551 Li\n0.018960 0.635760 0.553450 Li\n0.518959 0.135759 0.053452 Li\n0.499999 0.500002 0.500002 V\n0.999996 0.000000 0.000003 V\n0.500019 0.499991 0.999965 Cr\n0.999999 0.000032 0.500007 Cr\n0.520408 0.160433 0.599894 P\n0.020404 0.660434 0.099892 P\n0.479590 0.839565 0.400111 P\n0.979591 0.339565 0.900110 P\n0.563080 0.315510 0.597920 O\n0.063083 0.815508 0.097921 O\n0.436919 0.684489 0.402083 O\n0.936920 0.184488 0.902079 O\n0.338874 0.125297 0.482654 O\n0.838871 0.625293 0.982657 O\n0.661133 0.874710 0.517343 O\n0.161123 0.374704 0.017347 O\n0.814230 0.153776 0.502586 O\n0.314215 0.653775 0.002590 O\n0.185770 0.846223 0.497414 O\n0.685778 0.346221 0.997417 O\n0.600940 0.935712 0.175828 O\n0.100949 0.435715 0.675827 O\n0.399053 0.064284 0.824175 O\n0.899057 0.564283 0.324174 O\n0.134866 0.063875 0.203796 F\n0.634864 0.563872 0.703797 F\n0.865132 0.936126 0.796207 F\n0.365139 0.436124 0.296200 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1656489240222383,
"density_atomic": 0.08847444719644795,
"volume": 361.68635141565176,
"volume_molar": 6.806644122487125,
"formula_full": "Li4 V2 Cr2 P4 O16 F4",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -243.08350799,
"energy_per_atom": -7.5963596246875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -222.84550799,
"band_gap": 2.0572,
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"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.056000Z",
"spacegroup": 2
},
{
"id": "mp-557538",
"created_at": "2022-09-04T14:45:20.293978Z",
"structure_string": "Na4 Gd4 Mg2 Si8 O24 F4\n1.0\n7.595459 0.000000 0.000000\n0.000000 5.226935 0.000000\n0.000000 0.041383 14.499268\nNa Gd Mg Si O F\n4 4 2 8 24 4\ndirect\n0.542264 0.497297 0.210526 Na\n0.457736 0.502703 0.789474 Na\n0.957736 0.497297 0.710526 Na\n0.042264 0.502703 0.289474 Na\n0.771747 0.484449 0.957501 Gd\n0.728253 0.484449 0.457501 Gd\n0.228253 0.515551 0.042499 Gd\n0.271747 0.515551 0.542499 Gd\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.740253 0.976679 0.314461 Si\n0.240253 0.023321 0.185539 Si\n0.371446 0.037338 0.385197 Si\n0.628554 0.962662 0.614803 Si\n0.128554 0.037338 0.885197 Si\n0.871446 0.962662 0.114803 Si\n0.259747 0.023321 0.685539 Si\n0.759747 0.976679 0.814461 Si\n0.739512 0.139322 0.053691 O\n0.541174 0.861513 0.346548 O\n0.260488 0.860678 0.946309 O\n0.942385 0.711892 0.058697 O\n0.760488 0.139322 0.553691 O\n0.771804 0.856005 0.210051 O\n0.557615 0.711892 0.558697 O\n0.872883 0.833066 0.385910 O\n0.458826 0.138487 0.653452 O\n0.057615 0.288108 0.941303 O\n0.127117 0.166934 0.614090 O\n0.627117 0.833066 0.885910 O\n0.958826 0.861513 0.846548 O\n0.041174 0.138487 0.153452 O\n0.728196 0.856005 0.710051 O\n0.742876 0.285793 0.314651 O\n0.372883 0.166934 0.114090 O\n0.442385 0.288108 0.441303 O\n0.271804 0.143995 0.289949 O\n0.242876 0.714207 0.185349 O\n0.757124 0.285793 0.814651 O\n0.228196 0.143995 0.789949 O\n0.257124 0.714207 0.685349 O\n0.239512 0.860678 0.446309 O\n0.461173 0.336843 0.938716 F\n0.538827 0.663157 0.061284 F\n0.961173 0.663157 0.561284 F\n0.038827 0.336843 0.438716 F\n",
"nsites": 46,
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"elements": [
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"Gd",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "F-Gd-Mg-Na-O-Si",
"density": 4.195035887866797,
"density_atomic": 0.07991174811039692,
"volume": 575.6350109679952,
"volume_molar": 7.535989266159589,
"formula_full": "Na4 Gd4 Mg2 Si8 O24 F4",
"formula_reduced": "Na2Gd2MgSi4(O6F)2",
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"energy": -390.74497172,
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"updated_at": "2021-11-28T01:36:55.870000Z",
"spacegroup": 14
},
{
"id": "mp-1233091",
"created_at": "2022-09-04T14:45:29.544033Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n4.913292 3.475630 -3.330120\n-4.913329 3.475666 3.330118\n0.922597 -0.000008 8.075305\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.028828 0.971167 0.085798 Ba\n0.771920 0.228079 0.321944 Mg\n0.022950 0.977048 0.595482 Al\n0.514198 0.941641 0.593727 Al\n0.058357 0.485796 0.593729 Al\n0.294160 0.705845 0.916649 P\n0.663545 0.336456 0.987036 P\n0.392429 0.607576 0.489554 H\n0.653298 0.346699 0.614575 H\n0.357562 0.642450 0.122478 O\n0.598730 0.401271 0.779516 O\n0.142511 0.857490 0.830530 O\n0.812954 0.187047 0.093722 O\n0.146460 0.488717 0.830368 O\n0.511288 0.853545 0.830368 O\n0.465651 0.193731 0.092689 O\n0.806273 0.534347 0.092691 O\n0.314343 0.685652 0.500919 O\n0.712909 0.287091 0.557896 O\n0.724800 0.928826 0.528012 O\n0.071174 0.275195 0.528016 O\n0.000783 0.774536 0.476258 O\n0.225458 0.999211 0.476257 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mg-O-P",
"density": 2.9646284208165947,
"density_atomic": 0.0773994248025304,
"volume": 297.1598310798825,
"volume_molar": 7.780601439047285,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -160.45738742,
"energy_per_atom": -6.976408148695652,
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"spacegroup": 8
},
{
"id": "mp-746355",
"created_at": "2022-09-04T14:45:21.837381Z",
"structure_string": "Fe2 P6 H36 C12 S12 O12\n1.0\n5.655234 7.279767 0.000000\n-5.655234 7.279767 0.000000\n0.000000 1.736011 13.222261\nFe P H C S O\n2 6 36 12 12 12\ndirect\n0.163236 0.836764 0.750000 Fe\n0.836764 0.163236 0.250000 Fe\n0.432169 0.567831 0.750000 P\n0.567831 0.432169 0.250000 P\n0.857817 0.794554 0.851211 P\n0.205446 0.142183 0.648789 P\n0.142183 0.205446 0.148789 P\n0.794554 0.857817 0.351211 P\n0.437222 0.311854 0.965962 H\n0.688146 0.562778 0.534038 H\n0.562778 0.688146 0.034038 H\n0.311854 0.437222 0.465962 H\n0.322057 0.498657 0.951342 H\n0.501343 0.677943 0.548658 H\n0.677943 0.501343 0.048658 H\n0.498657 0.322057 0.451342 H\n0.282219 0.350479 0.888628 H\n0.649521 0.717781 0.611372 H\n0.717781 0.649521 0.111372 H\n0.350479 0.282219 0.388628 H\n0.807826 0.427861 0.840731 H\n0.572139 0.192174 0.659269 H\n0.192174 0.572139 0.159269 H\n0.427861 0.807826 0.340731 H\n0.978911 0.463538 0.873210 H\n0.536462 0.021089 0.626790 H\n0.021089 0.536462 0.126790 H\n0.463538 0.978911 0.373210 H\n0.917720 0.519978 0.748108 H\n0.480022 0.082280 0.751892 H\n0.082280 0.480022 0.251892 H\n0.519978 0.917720 0.248108 H\n0.716494 0.121493 0.851987 H\n0.878507 0.283506 0.648013 H\n0.283506 0.878507 0.148013 H\n0.121493 0.716494 0.351987 H\n0.808228 0.052899 0.966398 H\n0.947101 0.191772 0.533602 H\n0.191772 0.947101 0.033602 H\n0.052899 0.808228 0.466398 H\n0.607261 0.094605 0.969164 H\n0.905395 0.392739 0.530836 H\n0.392739 0.905395 0.030836 H\n0.094605 0.607261 0.469164 H\n0.371139 0.395348 0.913601 C\n0.604652 0.628861 0.586399 C\n0.628861 0.604652 0.086399 C\n0.395348 0.371139 0.413601 C\n0.881002 0.506574 0.828749 C\n0.493426 0.118998 0.671251 C\n0.118998 0.493426 0.171251 C\n0.506574 0.881002 0.328749 C\n0.712369 0.051586 0.923731 C\n0.948414 0.287631 0.576269 C\n0.287631 0.948414 0.076269 C\n0.051586 0.712369 0.423731 C\n0.238630 0.592242 0.685951 S\n0.407758 0.761370 0.814049 S\n0.761370 0.407758 0.314049 S\n0.592242 0.238630 0.185951 S\n0.039982 0.768575 0.925302 S\n0.231425 0.960018 0.574698 S\n0.960018 0.231425 0.074698 S\n0.768575 0.039982 0.425302 S\n0.898173 0.864061 0.705659 S\n0.135939 0.101827 0.794341 S\n0.101827 0.135939 0.294341 S\n0.864061 0.898173 0.205659 S\n0.474689 0.422213 0.827127 O\n0.577787 0.525311 0.672873 O\n0.525311 0.577787 0.172873 O\n0.422213 0.474689 0.327127 O\n0.791472 0.647139 0.863083 O\n0.352861 0.208528 0.636917 O\n0.208528 0.352861 0.136917 O\n0.647139 0.791472 0.363083 O\n0.711510 0.900289 0.905266 O\n0.099711 0.288490 0.594734 O\n0.288490 0.099711 0.094734 O\n0.900289 0.711510 0.405266 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Fe",
"P",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-H-O-P-S",
"density": 1.6087269552751902,
"density_atomic": 0.07348288634967662,
"volume": 1088.688863136254,
"volume_molar": 8.19529697206362,
"formula_full": "Fe2 P6 H36 C12 S12 O12",
"formula_reduced": "FeP3H18C6(SO)6",
"formula_anonymous": "AB3C6D6E6F18",
"energy": -443.39085975,
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"updated_at": "2021-11-28T01:37:07.609000Z",
"spacegroup": 15
},
{
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},
{
"id": "mp-1228757",
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"structure_string": "Ba2 Ca1 Eu2 Ti3 Cu2 O14\n1.0\n3.913489 0.000000 0.000000\n0.000000 3.913489 0.000000\n0.000000 0.000000 19.909573\nBa Ca Eu Ti Cu O\n2 1 2 3 2 14\ndirect\n0.500000 0.500000 0.808325 Ba\n0.500000 0.500000 0.189401 Ba\n0.500000 0.500000 0.606667 Ca\n0.500000 0.500000 0.999637 Eu\n0.500000 0.500000 0.401514 Eu\n0.000000 0.000000 0.699787 Ti\n0.000000 0.000000 0.300382 Ti\n0.000000 0.000000 0.502728 Ti\n0.000000 0.000000 0.912153 Cu\n0.000000 0.000000 0.087043 Cu\n0.500000 0.000000 0.923943 O\n0.000000 0.500000 0.923943 O\n0.500000 0.000000 0.076302 O\n0.000000 0.500000 0.076302 O\n0.000000 0.000000 0.794406 O\n0.000000 0.000000 0.205701 O\n0.000000 0.000000 0.596140 O\n0.000000 0.000000 0.402212 O\n0.500000 0.000000 0.691263 O\n0.000000 0.500000 0.691263 O\n0.500000 0.000000 0.308911 O\n0.000000 0.500000 0.308911 O\n0.500000 0.000000 0.496532 O\n0.000000 0.500000 0.496532 O\n",
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{
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}
]
}