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{
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"results": [
{
"id": "mp-1042551",
"created_at": "2022-09-04T14:48:29.411855Z",
"structure_string": "Ca2 Ni4 O8\n1.0\n3.011159 -0.000066 0.618242\n1.400412 7.730674 0.822216\n0.186392 0.549317 6.745189\nCa Ni O\n2 4 8\ndirect\n0.347886 0.161950 0.150896 Ca\n0.654529 0.816094 0.882150 Ca\n0.640181 0.156209 0.571560 Ni\n0.137042 0.520954 0.212415 Ni\n0.865304 0.457274 0.820474 Ni\n0.362067 0.821966 0.461558 Ni\n0.866429 0.685755 0.588462 O\n0.461984 0.293461 0.790740 O\n0.540375 0.684540 0.242419 O\n0.135777 0.292367 0.444690 O\n0.160761 0.993698 0.692484 O\n0.753582 0.374757 0.125870 O\n0.841732 0.984284 0.340458 O\n0.248661 0.603492 0.907267 O\n",
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],
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"formula_full": "Ca2 Ni4 O8",
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"spacegroup": 12
},
{
"id": "mp-775520",
"created_at": "2022-09-04T14:45:21.892716Z",
"structure_string": "Li4 Cr3 Co2 Sn3 O16\n1.0\n6.075857 0.000000 0.000000\n-3.033450 -5.292983 0.000000\n-0.130798 0.030268 -9.654745\nLi Cr Co Sn O\n4 3 2 3 16\ndirect\n0.669248 0.343441 0.891256 Li\n0.984612 0.970001 0.992360 Li\n0.986043 0.977374 0.500020 Li\n0.335691 0.672111 0.398813 Li\n0.830482 0.661468 0.213860 Cr\n0.173069 0.837646 0.711408 Cr\n0.656946 0.828990 0.716183 Cr\n0.679343 0.335667 0.489871 Co\n0.335966 0.676407 0.985952 Co\n0.338051 0.169922 0.212610 Sn\n0.833602 0.171708 0.212810 Sn\n0.168922 0.339690 0.714390 Sn\n0.319551 0.146747 0.600880 O\n0.522673 0.040673 0.346340 O\n0.670058 0.343845 0.097665 O\n0.996881 0.990683 0.315213 O\n0.997731 0.992797 0.809209 O\n0.829642 0.159393 0.595633 O\n0.529552 0.486534 0.344827 O\n0.965951 0.490273 0.341456 O\n0.157746 0.318171 0.091949 O\n0.846569 0.669018 0.612191 O\n0.048214 0.540596 0.843315 O\n0.488360 0.533836 0.843821 O\n0.333539 0.674531 0.604267 O\n0.161483 0.831769 0.098560 O\n0.471971 0.963696 0.826177 O\n0.667803 0.833014 0.096804 O\n",
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"elements": [
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"volume": 310.4908817703744,
"volume_molar": 6.6779278382775455,
"formula_full": "Li4 Cr3 Co2 Sn3 O16",
"formula_reduced": "Li4Cr3Co2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.73633901,
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"updated_at": "2021-11-28T01:37:07.932000Z",
"spacegroup": 1
},
{
"id": "mp-1043935",
"created_at": "2022-09-04T14:45:08.014445Z",
"structure_string": "Mn4 Zn2 P4 O20\n1.0\n0.000000 5.539043 8.420136\n3.566472 0.000000 8.420136\n3.566472 5.539043 0.000000\nMn Zn P O\n4 2 4 20\ndirect\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.792515 0.792515 0.207485 P\n0.457485 0.457485 0.042515 P\n0.207485 0.207485 0.792515 P\n0.042515 0.042515 0.457485 P\n0.968167 0.338320 0.002198 O\n0.418858 0.418858 0.581142 O\n0.913287 0.061625 0.362042 O\n0.247802 0.558685 0.281833 O\n0.338320 0.968167 0.691315 O\n0.336713 0.188375 0.887958 O\n0.831142 0.831142 0.668858 O\n0.581142 0.581142 0.418858 O\n0.668858 0.668858 0.831142 O\n0.281833 0.911680 0.247802 O\n0.691315 0.002198 0.338320 O\n0.558685 0.247802 0.911680 O\n0.002198 0.691315 0.968167 O\n0.061625 0.913287 0.663047 O\n0.586953 0.887958 0.188375 O\n0.362042 0.663047 0.913287 O\n0.887958 0.586953 0.336713 O\n0.663047 0.362042 0.061625 O\n0.911680 0.281833 0.558685 O\n0.188375 0.336713 0.586953 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P-Zn",
"density": 3.9654709639713666,
"density_atomic": 0.09017758437371881,
"volume": 332.6769086613851,
"volume_molar": 6.678090571868414,
"formula_full": "Mn4 Zn2 P4 O20",
"formula_reduced": "Mn2Zn(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -222.37277274,
"energy_per_atom": -7.4124257579999995,
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"energy_uncorrected": -201.96077274,
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"updated_at": "2021-11-28T01:36:45.946000Z",
"spacegroup": 70
},
{
"id": "mp-760684",
"created_at": "2022-09-04T14:47:42.112962Z",
"structure_string": "Li2 Te2 H2 O8\n1.0\n6.118822 0.000000 0.000000\n0.000000 5.062620 0.000000\n0.000000 1.028802 5.011727\nLi Te H O\n2 2 2 8\ndirect\n0.000107 0.391784 0.387494 Li\n0.500107 0.608216 0.612506 Li\n0.248297 0.007611 0.011379 Te\n0.748297 0.992389 0.988621 Te\n0.743893 0.027548 0.458078 H\n0.243893 0.972452 0.541922 H\n0.756077 0.179864 0.284192 O\n0.240058 0.182040 0.298910 O\n0.997329 0.228880 0.821695 O\n0.498591 0.237861 0.836409 O\n0.497329 0.771120 0.178305 O\n0.998591 0.762139 0.163591 O\n0.740058 0.817960 0.701090 O\n0.256077 0.820136 0.715808 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Te",
"H",
"O"
],
"chemical_system": "H-Li-O-Te",
"density": 4.268671543886535,
"density_atomic": 0.09017735227612769,
"volume": 155.2496236209207,
"volume_molar": 6.678107759872894,
"formula_full": "Li2 Te2 H2 O8",
"formula_reduced": "LiTeHO4",
"formula_anonymous": "ABCD4",
"energy": -78.36156967999999,
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"updated_at": "2021-11-28T01:38:19.124000Z",
"spacegroup": 4
},
{
"id": "mp-779614",
"created_at": "2022-09-04T14:43:53.471581Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.674560 0.000000 0.000000\n0.129696 4.674943 0.000000\n0.032111 0.006557 15.223246\nFe O F\n10 14 6\ndirect\n0.995979 0.996324 0.999677 Fe\n0.001641 0.994746 0.199958 Fe\n0.967353 0.015547 0.405466 Fe\n0.014991 0.967020 0.594621 Fe\n0.980446 0.987710 0.799932 Fe\n0.470485 0.469674 0.098829 Fe\n0.493501 0.493602 0.499987 Fe\n0.535432 0.518070 0.292999 Fe\n0.514041 0.530965 0.706556 Fe\n0.518492 0.519807 0.901030 Fe\n0.816111 0.822827 0.298825 O\n0.795959 0.795937 0.499839 O\n0.820849 0.809537 0.698422 O\n0.812453 0.817699 0.903579 O\n0.301534 0.687321 0.999580 O\n0.302174 0.689631 0.197674 O\n0.320710 0.677364 0.599996 O\n0.308996 0.704949 0.805020 O\n0.686471 0.301690 0.999479 O\n0.692809 0.294576 0.196163 O\n0.680006 0.324293 0.399702 O\n0.699881 0.314105 0.803402 O\n0.175151 0.171240 0.099021 O\n0.194191 0.193965 0.500297 O\n0.794313 0.788637 0.099284 F\n0.298137 0.710334 0.396289 F\n0.706396 0.294112 0.603566 F\n0.196873 0.210549 0.301572 F\n0.197315 0.201618 0.899535 F\n0.207309 0.196149 0.699697 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
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"density": 4.474475495297178,
"density_atomic": 0.090177238291453,
"volume": 332.6781854090491,
"volume_molar": 6.678116201048906,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -217.28462909,
"energy_per_atom": -7.242820969666667,
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"updated_at": "2021-11-28T01:36:23.255000Z",
"spacegroup": 1
},
{
"id": "mp-1245708",
"created_at": "2022-09-04T14:45:55.091592Z",
"structure_string": "Co6 Si12 N22\n1.0\n9.554809 0.000000 0.000000\n0.000000 9.554809 0.000000\n0.000000 0.000000 4.858713\nCo Si N\n6 12 22\ndirect\n0.341370 0.841370 0.914729 Co\n0.658630 0.158630 0.914729 Co\n0.158630 0.341370 0.914729 Co\n0.841370 0.658630 0.914729 Co\n0.500000 0.500000 0.963417 Co\n0.000000 0.000000 0.963417 Co\n0.428107 0.285680 0.538247 Si\n0.571893 0.714320 0.538247 Si\n0.071893 0.785680 0.538247 Si\n0.928107 0.214320 0.538247 Si\n0.285680 0.571893 0.538247 Si\n0.714320 0.428107 0.538247 Si\n0.785680 0.928107 0.538247 Si\n0.214320 0.071893 0.538247 Si\n0.875342 0.375342 0.044223 Si\n0.124658 0.624658 0.044223 Si\n0.624658 0.875342 0.044223 Si\n0.375342 0.124658 0.044223 Si\n0.318480 0.411302 0.684883 N\n0.681520 0.588698 0.684883 N\n0.181520 0.911302 0.684883 N\n0.818480 0.088698 0.684883 N\n0.411302 0.681520 0.684883 N\n0.588698 0.318480 0.684883 N\n0.911302 0.818480 0.684883 N\n0.088698 0.181520 0.684883 N\n0.432695 0.280741 0.183573 N\n0.567305 0.719259 0.183573 N\n0.067305 0.780741 0.183573 N\n0.932695 0.219259 0.183573 N\n0.280741 0.567305 0.183573 N\n0.719259 0.432695 0.183573 N\n0.780741 0.932695 0.183573 N\n0.219259 0.067305 0.183573 N\n0.866391 0.366391 0.683816 N\n0.133609 0.633609 0.683816 N\n0.633609 0.866391 0.683816 N\n0.366391 0.133609 0.683816 N\n0.500000 0.000000 0.092776 N\n0.000000 0.500000 0.092776 N\n",
"nsites": 40,
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],
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"volume": 443.5731667680386,
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"formula_full": "Co6 Si12 N22",
"formula_reduced": "Co3Si6N11",
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"energy": -307.10363974,
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"spacegroup": 100
},
{
"id": "mp-1197037",
"created_at": "2022-09-04T14:43:05.240868Z",
"structure_string": "Ca4 Al8 Si8 H20 O42\n1.0\n4.447321 10.864124 0.000000\n-4.447321 10.864124 0.000000\n0.000000 0.243615 9.410152\nCa Al Si H O\n4 8 8 20 42\ndirect\n0.843716 0.445532 0.044897 Ca\n0.554468 0.156284 0.455103 Ca\n0.156284 0.554468 0.955103 Ca\n0.445532 0.843716 0.544897 Ca\n0.967383 0.800022 0.600959 Al\n0.199978 0.032617 0.899041 Al\n0.032617 0.199978 0.399041 Al\n0.800022 0.967383 0.100959 Al\n0.117204 0.482754 0.285941 Al\n0.517246 0.882796 0.214059 Al\n0.882796 0.517246 0.714059 Al\n0.482754 0.117203 0.785941 Al\n0.114849 0.750328 0.290072 Si\n0.249672 0.885151 0.209928 Si\n0.885151 0.249672 0.709928 Si\n0.750328 0.114849 0.790072 Si\n0.769697 0.749928 0.461175 Si\n0.250072 0.230303 0.038825 Si\n0.230303 0.250072 0.538825 Si\n0.749928 0.769697 0.961175 Si\n0.935041 0.157600 0.149402 H\n0.842400 0.064959 0.350598 H\n0.064959 0.842400 0.850598 H\n0.157600 0.935041 0.649402 H\n0.816404 0.197083 0.030163 H\n0.802917 0.183596 0.469837 H\n0.183596 0.802917 0.969837 H\n0.197083 0.816404 0.530163 H\n0.896826 0.467406 0.327958 H\n0.532594 0.103174 0.172042 H\n0.103174 0.532594 0.672042 H\n0.467406 0.896826 0.827958 H\n0.420989 0.479006 0.095347 H\n0.520994 0.579011 0.404653 H\n0.579011 0.520994 0.904653 H\n0.479006 0.420989 0.595347 H\n0.532737 0.313243 0.015754 H\n0.686757 0.467263 0.484246 H\n0.467263 0.686757 0.984246 H\n0.313243 0.532737 0.515754 H\n0.946313 0.914072 0.217685 O\n0.085928 0.053687 0.282315 O\n0.053687 0.085928 0.782315 O\n0.914072 0.946313 0.717685 O\n0.101068 0.755585 0.464273 O\n0.244415 0.898932 0.035727 O\n0.898932 0.244415 0.535727 O\n0.755585 0.101068 0.964273 O\n0.165864 0.589290 0.230586 O\n0.410710 0.834136 0.269414 O\n0.834136 0.410710 0.769414 O\n0.589290 0.165864 0.730586 O\n0.862117 0.793035 0.023136 O\n0.206965 0.137883 0.476864 O\n0.137883 0.206965 0.976864 O\n0.793035 0.862117 0.523136 O\n0.257963 0.326010 0.409394 O\n0.673990 0.742037 0.090606 O\n0.742037 0.673990 0.590606 O\n0.326010 0.257963 0.909394 O\n0.921700 0.607474 0.359516 O\n0.392526 0.078300 0.140484 O\n0.078300 0.392526 0.640484 O\n0.607474 0.921700 0.859516 O\n0.129449 0.404671 0.121657 O\n0.595329 0.870551 0.378343 O\n0.870551 0.595329 0.878343 O\n0.404671 0.129449 0.621657 O\n0.261464 0.738536 0.250000 O\n0.738536 0.261464 0.750000 O\n0.916087 0.377520 0.289946 O\n0.622480 0.083913 0.210054 O\n0.083913 0.622480 0.710054 O\n0.377520 0.916087 0.789946 O\n0.425756 0.427045 0.013124 O\n0.572955 0.574244 0.486876 O\n0.574244 0.572955 0.986876 O\n0.427045 0.425756 0.513124 O\n0.853743 0.239652 0.077631 O\n0.760348 0.146257 0.422369 O\n0.146257 0.760348 0.922369 O\n0.239652 0.853743 0.577631 O\n",
"nsites": 82,
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"elements": [
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"density": 2.361139901475551,
"density_atomic": 0.09017663537346733,
"volume": 909.326453137182,
"volume_molar": 6.678160850711773,
"formula_full": "Ca4 Al8 Si8 H20 O42",
"formula_reduced": "Ca2Al4Si4H10O21",
"formula_anonymous": "A2B4C4D10E21",
"energy": -572.7212445600001,
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"updated_at": "2021-11-28T01:35:56.403000Z",
"spacegroup": 15
},
{
"id": "mp-775133",
"created_at": "2022-09-04T14:43:07.193945Z",
"structure_string": "Li4 Ti3 Fe3 W2 O16\n1.0\n6.058077 0.057506 -0.087090\n-2.979041 5.185709 -0.000068\n-0.142743 -0.080960 9.832947\nLi Ti Fe W O\n4 3 3 2 16\ndirect\n0.319326 0.663083 0.901956 Li\n0.996441 0.996527 0.983854 Li\n0.012039 0.008408 0.493926 Li\n0.660572 0.327448 0.409587 Li\n0.177590 0.840693 0.213117 Ti\n0.188151 0.344606 0.217505 Ti\n0.344177 0.169461 0.721428 Ti\n0.659773 0.825286 0.209808 Fe\n0.840293 0.658940 0.708800 Fe\n0.835928 0.177070 0.709963 Fe\n0.342788 0.672438 0.490277 W\n0.679601 0.337609 0.983559 W\n0.183589 0.842241 0.592002 O\n0.047397 0.523589 0.340532 O\n0.297925 0.649157 0.107999 O\n0.019576 0.013003 0.304293 O\n0.021479 0.008293 0.799685 O\n0.185778 0.346836 0.595162 O\n0.462388 0.959446 0.338325 O\n0.462169 0.497548 0.341693 O\n0.329998 0.167156 0.105784 O\n0.662579 0.829624 0.572694 O\n0.498853 0.461218 0.860218 O\n0.498332 0.032110 0.850222 O\n0.631098 0.318247 0.607698 O\n0.849059 0.674428 0.096912 O\n0.958041 0.477024 0.856740 O\n0.835060 0.178815 0.094100 O\n",
"nsites": 28,
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],
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