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{
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{
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{
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"structure_string": "Rb2 Sr2 Si2 H2 O8\n1.0\n7.913722 0.000000 0.000000\n0.000000 5.904886 0.000000\n0.000000 3.043207 5.109948\nRb Sr Si H O\n2 2 2 2 8\ndirect\n0.231359 0.641439 0.640271 Rb\n0.731359 0.358561 0.359729 Rb\n0.484483 0.003698 0.987347 Sr\n0.984483 0.996302 0.012653 Sr\n0.245645 0.310373 0.311347 Si\n0.745645 0.689627 0.688653 Si\n0.006534 0.046723 0.492243 H\n0.506534 0.953277 0.507757 H\n0.238265 0.633002 0.149568 O\n0.738265 0.366998 0.850432 O\n0.239760 0.183006 0.121738 O\n0.739760 0.816994 0.878262 O\n0.402321 0.184891 0.522914 O\n0.902321 0.815109 0.477086 O\n0.068635 0.189480 0.508988 O\n0.568635 0.810520 0.491012 O\n",
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{
"id": "mp-1192970",
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"structure_string": "Y16 In6 Co2\n1.0\n5.189239 -8.988026 0.000000\n5.189239 8.988026 0.000000\n0.000000 0.000000 7.058310\nY In Co\n16 6 2\ndirect\n0.464309 0.535691 0.482342 Y\n0.071382 0.535691 0.482342 Y\n0.464309 0.928618 0.482342 Y\n0.535691 0.464309 0.982342 Y\n0.928618 0.464309 0.982342 Y\n0.535691 0.071382 0.982342 Y\n0.822416 0.177584 0.275499 Y\n0.355168 0.177584 0.275499 Y\n0.822416 0.644832 0.275499 Y\n0.177584 0.822416 0.775499 Y\n0.644832 0.822416 0.775499 Y\n0.177584 0.355168 0.775499 Y\n0.333333 0.666667 0.090698 Y\n0.666667 0.333333 0.590698 Y\n0.000000 0.000000 0.497365 Y\n0.000000 0.000000 0.997365 Y\n0.163492 0.836508 0.234237 In\n0.673016 0.836508 0.234237 In\n0.163492 0.326984 0.234237 In\n0.836508 0.163492 0.734237 In\n0.326984 0.163492 0.734237 In\n0.836508 0.673016 0.734237 In\n0.333333 0.666667 0.707980 Co\n0.666667 0.333333 0.207980 Co\n",
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{
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"structure_string": "Ba4 V4 Cl4 O12\n1.0\n5.349380 0.000000 0.000000\n0.000000 7.543839 0.000000\n0.000000 0.000000 10.653380\nBa V Cl O\n4 4 4 12\ndirect\n0.750000 0.598057 0.306895 Ba\n0.250000 0.401943 0.693105 Ba\n0.250000 0.098057 0.193105 Ba\n0.750000 0.901943 0.806895 Ba\n0.250000 0.947979 0.539319 V\n0.250000 0.552021 0.039319 V\n0.750000 0.052021 0.460681 V\n0.750000 0.447979 0.960681 V\n0.750000 0.926497 0.105986 Cl\n0.250000 0.426497 0.394014 Cl\n0.250000 0.073503 0.894014 Cl\n0.750000 0.573503 0.605986 Cl\n0.993594 0.406002 0.093495 O\n0.493594 0.906002 0.406505 O\n0.506406 0.093998 0.593495 O\n0.006406 0.906002 0.406505 O\n0.750000 0.282337 0.859277 O\n0.250000 0.717663 0.140723 O\n0.493594 0.593998 0.906505 O\n0.506406 0.406002 0.093495 O\n0.993594 0.093998 0.593495 O\n0.750000 0.217663 0.359277 O\n0.250000 0.782337 0.640723 O\n0.006406 0.593998 0.906505 O\n",
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{
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{
"id": "mp-697926",
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"structure_string": "Li4 Cd8 H4 Se8 O28\n1.0\n10.464819 0.000000 0.000000\n0.000000 5.916516 0.000000\n0.000000 0.102702 11.702433\nLi Cd H Se O\n4 8 4 8 28\ndirect\n0.811616 0.629026 0.860747 Li\n0.311616 0.370974 0.639253 Li\n0.188384 0.370974 0.139253 Li\n0.688384 0.629026 0.360747 Li\n0.897043 0.380899 0.604564 Cd\n0.397043 0.619101 0.895436 Cd\n0.102957 0.619101 0.395436 Cd\n0.602957 0.380899 0.104564 Cd\n0.118106 0.852304 0.705162 Cd\n0.618106 0.147696 0.794838 Cd\n0.881894 0.147696 0.294838 Cd\n0.381894 0.852304 0.205162 Cd\n0.917305 0.828061 0.544898 H\n0.417305 0.171939 0.955102 H\n0.082695 0.171939 0.455102 H\n0.582695 0.828061 0.044898 H\n0.665372 0.104412 0.498383 Se\n0.165372 0.895588 0.001617 Se\n0.334628 0.895588 0.501617 Se\n0.834628 0.104412 0.998383 Se\n0.589399 0.621557 0.655982 Se\n0.089399 0.378443 0.844018 Se\n0.410601 0.378443 0.344018 Se\n0.910601 0.621557 0.155982 Se\n0.745756 0.058675 0.626415 O\n0.245756 0.941325 0.873585 O\n0.254244 0.941325 0.373585 O\n0.754244 0.058675 0.126415 O\n0.729537 0.365118 0.461975 O\n0.229537 0.634882 0.038025 O\n0.270463 0.634882 0.538025 O\n0.770463 0.365118 0.961975 O\n0.749330 0.929493 0.407361 O\n0.249330 0.070507 0.092639 O\n0.250670 0.070507 0.592639 O\n0.750670 0.929493 0.907361 O\n0.497146 0.380298 0.669273 O\n0.997146 0.619702 0.830727 O\n0.502854 0.619702 0.330727 O\n0.002854 0.380298 0.169273 O\n0.725193 0.521349 0.723918 O\n0.225193 0.478651 0.776082 O\n0.274807 0.478651 0.276082 O\n0.774807 0.521349 0.223918 O\n0.517475 0.795368 0.757594 O\n0.017475 0.204632 0.742406 O\n0.482525 0.204632 0.242406 O\n0.982525 0.795368 0.257594 O\n0.987893 0.723685 0.560315 O\n0.487893 0.276315 0.939685 O\n0.012107 0.276315 0.439685 O\n0.512107 0.723685 0.060315 O\n",
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{
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"created_at": "2022-09-04T14:40:23.273914Z",
"structure_string": "Dy8 Pt2\n1.0\n-5.485939 -5.485939 0.000000\n-5.485939 0.000000 -5.485939\n0.000000 -5.485939 -5.485939\nDy Pt\n8 2\ndirect\n0.610627 0.610627 0.610627 Dy\n0.168120 0.610627 0.610627 Dy\n0.610627 0.168120 0.610627 Dy\n0.581880 0.139373 0.139373 Dy\n0.139373 0.139373 0.139373 Dy\n0.610627 0.610627 0.168120 Dy\n0.139373 0.581880 0.139373 Dy\n0.139373 0.139373 0.581880 Dy\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Dy",
"Pt"
],
"chemical_system": "Dy-Pt",
"density": 8.499552368203133,
"density_atomic": 0.030284268058559403,
"volume": 330.20444742674397,
"volume_molar": 19.88537661981872,
"formula_full": "Dy8 Pt2",
"formula_reduced": "Dy4Pt",
"formula_anonymous": "AB4",
"energy": -49.28049809,
"energy_per_atom": -4.928049809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.28049809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3239922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.955000Z",
"spacegroup": 227
},
{
"id": "mp-1196126",
"created_at": "2022-09-04T14:40:23.272028Z",
"structure_string": "Na8 Be4 Si12 Sn2 O40\n1.0\n3.756528 10.523572 0.000000\n-3.756528 10.523572 0.000000\n0.000000 5.452079 10.704053\nNa Be Si Sn O\n8 4 12 2 40\ndirect\n0.942204 0.449585 0.949407 Na\n0.449585 0.942204 0.449407 Na\n0.548182 0.046368 0.553109 Na\n0.046368 0.548182 0.053109 Na\n0.457362 0.526385 0.976417 Na\n0.526385 0.457362 0.476417 Na\n0.999656 0.994018 0.983436 Na\n0.994018 0.999656 0.483436 Na\n0.843848 0.654698 0.496438 Be\n0.654698 0.843848 0.996438 Be\n0.155671 0.342315 0.496810 Be\n0.342315 0.155670 0.996810 Be\n0.689534 0.600570 0.743024 Si\n0.600570 0.689534 0.243024 Si\n0.402689 0.304803 0.749916 Si\n0.304803 0.402689 0.249916 Si\n0.095068 0.194576 0.743391 Si\n0.194576 0.095068 0.243391 Si\n0.810762 0.895954 0.751312 Si\n0.895954 0.810762 0.251312 Si\n0.120177 0.612036 0.549682 Si\n0.612036 0.120177 0.049682 Si\n0.380064 0.884342 0.943347 Si\n0.884342 0.380064 0.443347 Si\n0.744717 0.254640 0.744612 Sn\n0.254640 0.744717 0.244612 Sn\n0.886369 0.979263 0.746110 O\n0.979263 0.886369 0.246110 O\n0.485329 0.384068 0.733490 O\n0.384068 0.485329 0.233490 O\n0.676745 0.736985 0.613620 O\n0.736985 0.676745 0.113620 O\n0.236417 0.175055 0.614858 O\n0.175055 0.236417 0.114858 O\n0.933271 0.791611 0.626848 O\n0.791611 0.933271 0.126848 O\n0.569321 0.712329 0.862208 O\n0.712329 0.569321 0.362208 O\n0.589089 0.081536 0.717905 O\n0.081536 0.589089 0.217905 O\n0.052143 0.553639 0.507966 O\n0.553639 0.052143 0.007966 O\n0.684719 0.211890 0.939511 O\n0.211890 0.684719 0.439511 O\n0.008686 0.120315 0.755105 O\n0.120315 0.008686 0.255105 O\n0.607565 0.520904 0.755947 O\n0.520904 0.607565 0.255947 O\n0.263477 0.321363 0.879120 O\n0.321363 0.263477 0.379120 O\n0.823496 0.757484 0.879014 O\n0.757484 0.823496 0.379014 O\n0.203351 0.075435 0.865016 O\n0.075435 0.203351 0.365016 O\n0.291771 0.419360 0.630822 O\n0.419360 0.291771 0.130822 O\n0.911812 0.417041 0.774474 O\n0.417041 0.911812 0.274474 O\n0.945307 0.443968 0.486862 O\n0.443968 0.945307 0.986862 O\n0.799646 0.298005 0.550458 O\n0.298005 0.799646 0.050458 O\n0.123764 0.730607 0.895760 O\n0.730607 0.123764 0.395760 O\n0.313065 0.815573 0.597806 O\n0.815573 0.313065 0.097806 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Na",
"Be",
"Si",
"Sn",
"O"
],
"chemical_system": "Be-Na-O-Si-Sn",
"density": 2.8144138179365825,
"density_atomic": 0.07798586292448764,
"volume": 846.3072347344115,
"volume_molar": 7.722092869359073,
"formula_full": "Na8 Be4 Si12 Sn2 O40",
"formula_reduced": "Na4Be2Si6SnO20",
"formula_anonymous": "AB2C4D6E20",
"energy": -470.04396679,
"energy_per_atom": -7.12187828469697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.56396679,
"band_gap": 0.3294000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9909599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.286000Z",
"spacegroup": 9
}
]
}