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{
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{
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{
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"structure_string": "Sr2 H32 O20\n1.0\n4.482117 4.467161 0.000000\n-4.482117 4.467161 0.000000\n0.000000 0.062684 11.201540\nSr H O\n2 32 20\ndirect\n0.002309 0.998398 0.251638 Sr\n0.998398 0.002309 0.751638 Sr\n0.451082 0.035077 0.373490 H\n0.389391 0.278078 0.354947 H\n0.609497 0.724370 0.354885 H\n0.686946 0.859955 0.467599 H\n0.278722 0.610202 0.355186 H\n0.035326 0.551138 0.374635 H\n0.724636 0.391889 0.355391 H\n0.859734 0.312527 0.467210 H\n0.391889 0.724636 0.855391 H\n0.312527 0.859734 0.967210 H\n0.551138 0.035326 0.874635 H\n0.610202 0.278722 0.855186 H\n0.035077 0.451082 0.873490 H\n0.278078 0.389391 0.854947 H\n0.724370 0.609497 0.854885 H\n0.859955 0.686946 0.967599 H\n0.609438 0.722610 0.646309 H\n0.548604 0.965004 0.626764 H\n0.389746 0.277193 0.645632 H\n0.313192 0.140618 0.532678 H\n0.720641 0.389049 0.646081 H\n0.962356 0.450148 0.626960 H\n0.262544 0.614878 0.655894 H\n0.143332 0.685539 0.537325 H\n0.614878 0.262544 0.155894 H\n0.685539 0.143332 0.037325 H\n0.450148 0.962356 0.126960 H\n0.389049 0.720641 0.146081 H\n0.965004 0.548604 0.126764 H\n0.722610 0.609438 0.146309 H\n0.277193 0.389746 0.145632 H\n0.140618 0.313192 0.032678 H\n0.497168 0.501439 0.318699 O\n0.501439 0.497168 0.818699 O\n0.498462 0.501350 0.685001 O\n0.501350 0.498462 0.185001 O\n0.327731 0.133832 0.378575 O\n0.670225 0.867771 0.378319 O\n0.136760 0.672218 0.382246 O\n0.867592 0.330183 0.378004 O\n0.330183 0.867592 0.878004 O\n0.672218 0.136760 0.882246 O\n0.133832 0.327731 0.878575 O\n0.867771 0.670225 0.878319 O\n0.671528 0.865984 0.621372 O\n0.329452 0.133638 0.621889 O\n0.863168 0.326931 0.620999 O\n0.123202 0.672562 0.626480 O\n0.672562 0.123202 0.126480 O\n0.326931 0.863168 0.120999 O\n0.865984 0.671528 0.121372 O\n0.133638 0.329452 0.121889 O\n",
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{
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"structure_string": "Co2 P2 H32 N2 O20\n1.0\n6.137747 0.000000 0.000000\n0.000000 6.985914 0.000000\n0.000000 0.000000 11.242022\nCo P H N O\n2 2 32 2 20\ndirect\n0.622662 0.500000 0.111018 Co\n0.377338 0.000000 0.611018 Co\n0.001230 0.500000 0.485512 P\n0.998770 0.000000 0.985512 P\n0.170228 0.500000 0.149495 H\n0.272222 0.500000 0.282574 H\n0.781650 0.500000 0.708304 H\n0.646333 0.500000 0.844933 H\n0.008263 0.617188 0.992659 H\n0.538701 0.620051 0.732116 H\n0.790911 0.698500 0.305660 H\n0.381798 0.679356 0.470023 H\n0.368165 0.750088 0.980582 H\n0.169744 0.679663 0.685452 H\n0.830256 0.820337 0.185452 H\n0.631835 0.749912 0.480582 H\n0.618202 0.820644 0.970023 H\n0.209089 0.801500 0.805660 H\n0.461299 0.879949 0.232116 H\n0.991737 0.882812 0.492659 H\n0.218350 0.000000 0.208304 H\n0.353667 0.000000 0.344933 H\n0.727778 0.000000 0.782574 H\n0.829772 0.000000 0.649495 H\n0.991737 0.117188 0.492659 H\n0.461299 0.120051 0.232116 H\n0.209089 0.198500 0.805660 H\n0.618202 0.179356 0.970023 H\n0.631835 0.250088 0.480582 H\n0.830256 0.179663 0.185452 H\n0.169744 0.320337 0.685452 H\n0.368165 0.249912 0.980582 H\n0.381798 0.320644 0.470023 H\n0.790911 0.301500 0.305660 H\n0.538701 0.379949 0.732116 H\n0.008263 0.382812 0.992659 H\n0.630694 0.500000 0.753611 N\n0.369306 0.000000 0.253611 N\n0.307353 0.500000 0.195327 O\n0.952099 0.500000 0.034924 O\n0.234381 0.500000 0.430170 O\n0.020075 0.500000 0.623788 O\n0.878399 0.682659 0.442641 O\n0.523313 0.706573 0.990196 O\n0.728445 0.725623 0.224076 O\n0.271555 0.774377 0.724076 O\n0.476687 0.793427 0.490196 O\n0.121601 0.817341 0.942641 O\n0.047901 0.000000 0.534924 O\n0.979925 0.000000 0.123788 O\n0.692647 0.000000 0.695327 O\n0.765619 0.000000 0.930170 O\n0.121601 0.182659 0.942641 O\n0.476687 0.206573 0.490196 O\n0.271555 0.225623 0.724076 O\n0.728445 0.274377 0.224076 O\n0.523313 0.293427 0.990196 O\n0.878399 0.317341 0.442641 O\n",
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{
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{
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{
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"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.865687 4.849211\n3.549632 0.000000 4.849211\n3.549632 3.865687 0.000000\nGa H O\n4 4 8\ndirect\n0.313627 0.686373 0.313627 Ga\n0.917265 0.082735 0.917265 Ga\n0.167265 0.332735 0.167265 Ga\n0.563627 0.936373 0.563627 Ga\n0.757769 0.322545 0.423377 H\n0.927455 0.492231 0.753692 H\n0.423377 0.496308 0.757769 H\n0.753692 0.826623 0.927455 H\n0.252298 0.017013 0.978356 O\n0.978356 0.752333 0.252298 O\n0.232987 0.997702 0.497667 O\n0.497667 0.271644 0.232987 O\n0.745831 0.482662 0.263950 O\n0.767338 0.504169 0.742443 O\n0.263950 0.507556 0.745831 O\n0.742443 0.986050 0.767338 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ga",
"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.127364388458662,
"density_atomic": 0.1202289038628154,
"volume": 133.0794799414994,
"volume_molar": 5.008896002970662,
"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -91.81503172,
"energy_per_atom": -5.7384394825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.31903172,
"band_gap": 1.6097999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.740000Z",
"spacegroup": 43
},
{
"id": "mp-673402",
"created_at": "2022-09-04T14:46:28.708536Z",
"structure_string": "Ga4 H4 O8\n1.0\n0.000000 3.865687 4.849211\n3.549632 0.000000 4.849211\n3.549632 3.865687 0.000000\nGa H O\n4 4 8\ndirect\n0.302890 0.693648 0.316249 Ga\n0.922432 0.073294 0.914067 Ga\n0.173554 0.336668 0.161614 Ga\n0.573524 0.930329 0.557146 Ga\n0.759124 0.320307 0.432987 H\n0.916904 0.496426 0.759019 H\n0.421253 0.492349 0.768370 H\n0.753170 0.822473 0.937935 H\n0.252987 0.011405 0.988311 O\n0.983755 0.741495 0.254060 O\n0.235748 0.004725 0.495088 O\n0.490949 0.271508 0.230377 O\n0.751247 0.487391 0.260517 O\n0.763267 0.509058 0.734033 O\n0.273409 0.500614 0.748188 O\n0.751255 0.985304 0.759354 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ga",
"H",
"O"
],
"chemical_system": "Ga-H-O",
"density": 5.127364388458662,
"density_atomic": 0.1202289038628154,
"volume": 133.0794799414994,
"volume_molar": 5.008896002970662,
"formula_full": "Ga4 H4 O8",
"formula_reduced": "GaHO2",
"formula_anonymous": "ABC2",
"energy": -91.37928849,
"energy_per_atom": -5.711205530625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -85.88328849,
"band_gap": 1.6336,
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"total_magnetization": 1.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.319000Z",
"spacegroup": 1
},
{
"id": "mp-504880",
"created_at": "2022-09-04T14:45:09.933010Z",
"structure_string": "Ca2 H24 C2 O18\n1.0\n4.165233 4.422786 0.000000\n-4.165233 4.422786 0.000000\n0.000000 3.584518 10.384880\nCa H C O\n2 24 2 18\ndirect\n0.858531 0.141469 0.250000 Ca\n0.141469 0.858531 0.750000 Ca\n0.741583 0.119724 0.999119 H\n0.880276 0.258417 0.500881 H\n0.258417 0.880276 0.000881 H\n0.119724 0.741583 0.499119 H\n0.513858 0.180039 0.093205 H\n0.819961 0.486142 0.406795 H\n0.486142 0.819961 0.906795 H\n0.180039 0.513858 0.593205 H\n0.536608 0.726528 0.350220 H\n0.273472 0.463392 0.149780 H\n0.463392 0.273472 0.649780 H\n0.726528 0.536608 0.850220 H\n0.604476 0.777513 0.473483 H\n0.222487 0.395524 0.026517 H\n0.395524 0.222487 0.526517 H\n0.777513 0.604476 0.973483 H\n0.338871 0.100324 0.356662 H\n0.899676 0.661129 0.143338 H\n0.661129 0.899676 0.643338 H\n0.100324 0.338871 0.856662 H\n0.387345 0.362491 0.332931 H\n0.637509 0.612655 0.167069 H\n0.612655 0.637509 0.667069 H\n0.362491 0.387345 0.832931 H\n0.202979 0.797021 0.250000 C\n0.797021 0.202979 0.750000 C\n0.358867 0.641133 0.250000 O\n0.641133 0.358867 0.750000 O\n0.093195 0.847478 0.158618 O\n0.152522 0.906805 0.341382 O\n0.906805 0.152522 0.841382 O\n0.847478 0.093195 0.658618 O\n0.662475 0.102736 0.091268 O\n0.897264 0.337525 0.408732 O\n0.337525 0.897264 0.908732 O\n0.102736 0.662475 0.591268 O\n0.665881 0.760954 0.383210 O\n0.239046 0.334119 0.116790 O\n0.334119 0.239046 0.616790 O\n0.760954 0.665881 0.883210 O\n0.447402 0.209595 0.365292 O\n0.790405 0.552598 0.134708 O\n0.552598 0.790405 0.634708 O\n0.209595 0.447402 0.865292 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.8069595474532503,
"density_atomic": 0.12022398709869535,
"volume": 382.61915205188853,
"volume_molar": 5.009100850278947,
"formula_full": "Ca2 H24 C2 O18",
"formula_reduced": "CaH12CO9",
"formula_anonymous": "ABC9D12",
"energy": -264.73681433,
"energy_per_atom": -5.755148137608696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -252.37081433000003,
"band_gap": 4.8958,
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"total_magnetization": 0.0022082,
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"updated_at": "2021-11-28T01:36:48.047000Z",
"spacegroup": 15
}
]
}