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{
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{
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"structure_string": "Na4 Ge16 Pb12 O48\n1.0\n7.557134 0.000000 0.000000\n0.000000 10.428434 0.000000\n0.000000 0.000000 15.708938\nNa Ge Pb O\n4 16 12 48\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.795831 0.294011 0.122825 Ge\n0.204169 0.294011 0.877175 Ge\n0.295831 0.205989 0.377175 Ge\n0.704169 0.205989 0.622825 Ge\n0.204169 0.705989 0.877175 Ge\n0.795831 0.705989 0.122825 Ge\n0.704169 0.794011 0.622825 Ge\n0.295831 0.794011 0.377175 Ge\n0.871999 0.000000 0.072516 Ge\n0.128001 0.000000 0.927484 Ge\n0.371999 0.500000 0.427484 Ge\n0.628001 0.500000 0.572516 Ge\n0.553016 0.500000 0.235629 Ge\n0.446984 0.500000 0.764371 Ge\n0.053016 0.000000 0.264371 Ge\n0.946984 0.000000 0.735629 Ge\n0.753824 0.293291 0.410011 Pb\n0.246176 0.293291 0.589989 Pb\n0.253824 0.206709 0.089989 Pb\n0.746176 0.206709 0.910011 Pb\n0.246176 0.706709 0.589989 Pb\n0.753824 0.706709 0.410011 Pb\n0.746176 0.793291 0.910011 Pb\n0.253824 0.793291 0.089989 Pb\n0.585707 0.000000 0.256995 Pb\n0.414293 0.000000 0.743005 Pb\n0.085707 0.500000 0.243005 Pb\n0.914293 0.500000 0.756995 Pb\n0.572425 0.500000 0.349245 O\n0.427575 0.500000 0.650755 O\n0.072424 0.000000 0.150755 O\n0.927575 0.000000 0.849245 O\n0.690725 0.000000 0.989570 O\n0.309275 0.000000 0.010430 O\n0.190725 0.500000 0.510430 O\n0.809275 0.500000 0.489570 O\n0.764950 0.127508 0.140473 O\n0.235050 0.127508 0.859527 O\n0.264950 0.372492 0.359527 O\n0.735050 0.372492 0.640473 O\n0.235050 0.872492 0.859527 O\n0.764950 0.872492 0.140473 O\n0.735050 0.627508 0.640473 O\n0.264950 0.627508 0.359527 O\n0.500000 0.376784 0.500000 O\n0.000000 0.123216 0.000000 O\n0.500000 0.623216 0.500000 O\n0.000000 0.876784 0.000000 O\n0.680226 0.359142 0.212723 O\n0.319774 0.359142 0.787277 O\n0.180226 0.140858 0.287277 O\n0.819774 0.140858 0.712723 O\n0.319774 0.640858 0.787277 O\n0.680226 0.640858 0.212723 O\n0.819774 0.859142 0.712723 O\n0.180226 0.859142 0.287277 O\n0.855840 0.000000 0.321100 O\n0.144160 0.000000 0.678900 O\n0.355840 0.500000 0.178900 O\n0.644160 0.500000 0.821100 O\n0.519369 0.155124 0.368106 O\n0.480631 0.155124 0.631894 O\n0.019369 0.344876 0.131894 O\n0.980631 0.344876 0.868106 O\n0.480631 0.844876 0.631894 O\n0.519369 0.844876 0.368106 O\n0.980631 0.655124 0.868106 O\n0.019369 0.655124 0.131894 O\n0.713418 0.344673 0.024894 O\n0.286582 0.344673 0.975106 O\n0.213418 0.155327 0.475106 O\n0.786582 0.155327 0.524894 O\n0.286582 0.655327 0.975106 O\n0.713418 0.655327 0.024894 O\n0.786582 0.844673 0.524894 O\n0.213418 0.844673 0.475106 O\n",
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{
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{
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"structure_string": "Ca4 Ti4 P8 O28\n1.0\n8.871458 0.000000 0.000000\n0.000000 7.426975 0.000000\n0.000000 4.267651 8.432837\nCa Ti P O\n4 4 8 28\ndirect\n0.946113 0.715874 0.142097 Ca\n0.446113 0.284126 0.357903 Ca\n0.553887 0.715874 0.642097 Ca\n0.053887 0.284126 0.857903 Ca\n0.069463 0.213979 0.397377 Ti\n0.930537 0.786021 0.602623 Ti\n0.569463 0.786021 0.102623 Ti\n0.430537 0.213979 0.897377 Ti\n0.729563 0.057394 0.753029 P\n0.241760 0.528625 0.036985 P\n0.770437 0.057394 0.253029 P\n0.258240 0.528625 0.536985 P\n0.229563 0.942606 0.746971 P\n0.741760 0.471375 0.463015 P\n0.758240 0.471375 0.963015 P\n0.270437 0.942606 0.246971 P\n0.176360 0.739336 0.901282 O\n0.627725 0.090899 0.325473 O\n0.872275 0.090899 0.825473 O\n0.388452 0.566726 0.104940 O\n0.823640 0.260664 0.098718 O\n0.090845 0.985693 0.637203 O\n0.611548 0.433274 0.895060 O\n0.109395 0.464977 0.155618 O\n0.239424 0.387703 0.459617 O\n0.909155 0.014307 0.362797 O\n0.409155 0.985693 0.137203 O\n0.757325 0.902041 0.188134 O\n0.257325 0.097959 0.311866 O\n0.323640 0.739336 0.401282 O\n0.590845 0.014307 0.862797 O\n0.127725 0.909101 0.174527 O\n0.242675 0.097959 0.811866 O\n0.890605 0.535023 0.844382 O\n0.260576 0.387703 0.959617 O\n0.739424 0.612297 0.040383 O\n0.888452 0.433274 0.395060 O\n0.390605 0.464977 0.655618 O\n0.609395 0.535023 0.344382 O\n0.372275 0.909101 0.674527 O\n0.742675 0.902041 0.688134 O\n0.111548 0.566726 0.604940 O\n0.760576 0.612297 0.540383 O\n0.676360 0.260664 0.598718 O\n",
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{
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{
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{
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{
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{
"id": "mp-1103939",
"created_at": "2022-09-04T14:45:11.300420Z",
"structure_string": "Mn6 Si7\n1.0\n-2.425099 -4.200394 0.000000\n-4.850197 0.000000 0.000000\n-2.425099 -1.400131 -7.928748\nMn Si\n6 7\ndirect\n0.834582 0.834582 0.496253 Mn\n0.165418 0.165418 0.503747 Mn\n0.662218 0.662218 0.013347 Mn\n0.337782 0.337782 0.986653 Mn\n0.549235 0.549235 0.352294 Mn\n0.450765 0.450765 0.647706 Mn\n0.000000 0.000000 0.000000 Si\n0.914421 0.914421 0.749365 Si\n0.421793 0.914421 0.749365 Si\n0.914421 0.421793 0.749365 Si\n0.085579 0.085579 0.250635 Si\n0.578207 0.085579 0.250635 Si\n0.085579 0.578207 0.250635 Si\n",
"nsites": 13,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mn-Si",
"density": 5.409635607656864,
"density_atomic": 0.08048025232760136,
"volume": 161.53030866606196,
"volume_molar": 7.482755813794407,
"formula_full": "Mn6 Si7",
"formula_reduced": "Mn6Si7",
"formula_anonymous": "A6B7",
"energy": -91.29450769,
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"energy_uncorrected": -91.79150769,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.013000Z",
"spacegroup": 166
},
{
"id": "mp-540312",
"created_at": "2022-09-04T14:45:15.004846Z",
"structure_string": "Li4 V2 P4 O16\n1.0\n8.342513 0.000000 0.000000\n0.000000 5.046749 0.000000\n0.000000 0.999522 6.932307\nLi V P O\n4 2 4 16\ndirect\n0.488274 0.249908 0.750278 Li\n0.988274 0.750092 0.249722 Li\n0.648494 0.735743 0.890724 Li\n0.148494 0.264257 0.109276 Li\n0.001452 0.758862 0.737590 V\n0.501452 0.241138 0.262410 V\n0.322401 0.794718 0.022145 P\n0.180236 0.312462 0.520536 P\n0.822401 0.205282 0.977855 P\n0.680236 0.687538 0.479464 P\n0.929062 0.104436 0.146390 O\n0.646362 0.537682 0.303980 O\n0.335565 0.969722 0.188916 O\n0.835565 0.030278 0.811084 O\n0.603972 0.562941 0.665136 O\n0.103972 0.437059 0.334864 O\n0.429062 0.895564 0.853610 O\n0.364446 0.286148 0.495230 O\n0.146362 0.462318 0.696020 O\n0.864446 0.713852 0.504770 O\n0.139840 0.795475 0.970416 O\n0.639840 0.204525 0.029584 O\n0.614383 0.981687 0.416261 O\n0.114383 0.018313 0.583739 O\n0.367672 0.493041 0.095420 O\n0.867672 0.506959 0.904580 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.898908837911293,
"density_atomic": 0.08908138545808827,
"volume": 291.86793476884895,
"volume_molar": 6.760268409648102,
"formula_full": "Li4 V2 P4 O16",
"formula_reduced": "Li2V(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -195.33874009,
"energy_per_atom": -7.513028465,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -180.94674009,
"band_gap": 1.0885,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:54.526000Z",
"spacegroup": 4
},
{
"id": "mp-752680",
"created_at": "2022-09-04T14:45:15.040241Z",
"structure_string": "Li16 Fe4 O12\n1.0\n-5.048843 -2.566327 -0.231622\n-2.769439 -0.000580 6.368093\n-5.050712 7.702407 -0.233106\nLi Fe O\n16 4 12\ndirect\n0.901753 0.932188 0.866651 Li\n0.401744 0.932196 0.366652 Li\n0.252055 0.433722 0.517055 Li\n0.752067 0.433746 0.017055 Li\n0.837993 0.642171 0.714653 Li\n0.338010 0.642160 0.214660 Li\n0.993160 0.141884 0.560871 Li\n0.493171 0.141907 0.060860 Li\n0.942328 0.837712 0.459274 Li\n0.442342 0.837719 0.959275 Li\n0.162101 0.337117 0.241260 Li\n0.662090 0.337119 0.741268 Li\n0.777052 0.528027 0.491440 Li\n0.277055 0.528042 0.991442 Li\n0.126010 0.028536 0.141878 Li\n0.626007 0.028515 0.641887 Li\n0.348417 0.750129 0.688317 Fe\n0.707618 0.250603 0.329623 Fe\n0.848495 0.750142 0.188352 Fe\n0.207638 0.250665 0.829627 Fe\n0.999009 0.861593 0.669709 O\n0.499071 0.861583 0.169679 O\n0.005702 0.361581 0.663591 O\n0.505730 0.361573 0.163602 O\n0.052825 0.590530 0.351253 O\n0.552811 0.590622 0.851255 O\n0.053916 0.090733 0.349708 O\n0.553926 0.090730 0.849712 O\n0.592480 0.807442 0.537630 O\n0.092470 0.807434 0.037760 O\n0.602807 0.307442 0.527395 O\n0.102878 0.307494 0.027385 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 2.595602385919894,
"density_atomic": 0.09501658225630945,
"volume": 336.78331971233456,
"volume_molar": 6.337989240399255,
"formula_full": "Li16 Fe4 O12",
"formula_reduced": "Li4FeO3",
"formula_anonymous": "AB3C4",
"energy": -184.82381073,
"energy_per_atom": -5.7757440853125,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -167.55581073,
"band_gap": 2.3593,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.486000Z",
"spacegroup": 9
}
]
}