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{
"id": "mp-1104810",
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"structure_string": "Sr2 Ga4 S8\n1.0\n3.027900 -5.271315 0.000000\n3.027900 5.271315 0.000000\n0.000000 0.000000 10.679132\nSr Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.762673 0.239309 0.500000 Ga\n0.237327 0.760691 0.500000 Ga\n0.760691 0.237327 0.000000 Ga\n0.239309 0.762673 0.000000 Ga\n0.351842 0.181382 0.500000 S\n0.648158 0.818618 0.500000 S\n0.818618 0.648158 0.000000 S\n0.181382 0.351842 0.000000 S\n0.500000 0.000000 0.836560 S\n0.000000 0.500000 0.663440 S\n0.500000 0.000000 0.163440 S\n0.000000 0.500000 0.336560 S\n",
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{
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"structure_string": "Sr2 Ga4 Se8\n1.0\n3.169681 -5.529307 0.000000\n3.169681 5.529307 0.000000\n0.000000 0.000000 11.192422\nSr Ga Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sr\n0.500000 0.500000 0.250000 Sr\n0.762022 0.240027 0.500000 Ga\n0.237978 0.759973 0.500000 Ga\n0.759973 0.237978 0.000000 Ga\n0.240027 0.762022 0.000000 Ga\n0.349485 0.186043 0.500000 Se\n0.650515 0.813957 0.500000 Se\n0.813957 0.650515 0.000000 Se\n0.186043 0.349485 0.000000 Se\n0.500000 0.000000 0.832704 Se\n0.000000 0.500000 0.667296 Se\n0.500000 0.000000 0.167296 Se\n0.000000 0.500000 0.332704 Se\n",
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"density": 4.595824141551528,
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"volume": 392.31989507204764,
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"formula_full": "Sr2 Ga4 Se8",
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},
{
"id": "mp-1218262",
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"structure_string": "Sr1 Ga1 Si1\n1.0\n2.110474 -3.655448 0.000000\n2.110474 3.655448 0.000000\n0.000000 0.000000 4.723355\nSr Ga Si\n1 1 1\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.500000 Si\n",
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"volume": 72.87879778923026,
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"formula_full": "Sr1 Ga1 Si1",
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"updated_at": "2021-11-28T01:34:29.256000Z",
"spacegroup": 187
},
{
"id": "mp-979137",
"created_at": "2022-09-04T14:39:06.513885Z",
"structure_string": "Sr1 Ga1 Si1 H1\n1.0\n2.101047 -3.639120 0.000000\n2.101047 3.639120 0.000000\n0.000000 0.000000 4.947819\nSr Ga Si H\n1 1 1 1\ndirect\n0.666667 0.333333 0.996858 Sr\n0.333333 0.666667 0.547676 Ga\n0.000000 0.000000 0.444042 Si\n0.333333 0.666667 0.908324 H\n",
"nsites": 4,
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"elements": [
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"density": 4.091701610414293,
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"volume": 75.66167368360001,
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"formula_full": "Sr1 Ga1 Si1 H1",
"formula_reduced": "SrGaSiH",
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},
{
"id": "mp-8914",
"created_at": "2022-09-04T14:41:56.221994Z",
"structure_string": "Sr4 Ga4 Sn4\n1.0\n2.316614 -4.012494 0.000000\n2.316614 4.012494 0.000000\n0.000000 0.000000 18.797509\nSr Ga Sn\n4 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.750000 Sr\n0.666667 0.333333 0.838453 Ga\n0.333333 0.666667 0.338453 Ga\n0.666667 0.333333 0.661547 Ga\n0.333333 0.666667 0.161547 Ga\n0.333333 0.666667 0.616047 Sn\n0.666667 0.333333 0.116047 Sn\n0.666667 0.333333 0.383953 Sn\n0.333333 0.666667 0.883953 Sn\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.24690487101312,
"density_atomic": 0.0343386230526277,
"volume": 349.460721870201,
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"formula_full": "Sr4 Ga4 Sn4",
"formula_reduced": "SrGaSn",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:32.205000Z",
"spacegroup": 194
},
{
"id": "mp-978852",
"created_at": "2022-09-04T14:47:26.770880Z",
"structure_string": "Sr1 Ga1 Sn1 H1\n1.0\n2.243709 -3.886217 0.000000\n2.243709 3.886217 0.000000\n0.000000 0.000000 5.165524\nSr Ga Sn H\n1 1 1 1\ndirect\n0.666667 0.333333 0.998458 Sr\n0.333333 0.666667 0.600885 Ga\n0.000000 0.000000 0.450563 Sn\n0.333333 0.666667 0.939396 H\n",
"nsites": 4,
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"elements": [
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"H"
],
"chemical_system": "Ga-H-Sn-Sr",
"density": 5.10724208693893,
"density_atomic": 0.04440399394237411,
"volume": 90.08198688593315,
"volume_molar": 13.562160124189086,
"formula_full": "Sr1 Ga1 Sn1 H1",
"formula_reduced": "SrGaSnH",
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"energy": -14.08317997,
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"updated_at": "2021-11-28T01:38:12.207000Z",
"spacegroup": 156
},
{
"id": "mp-33880",
"created_at": "2022-09-04T14:44:21.707501Z",
"structure_string": "Sr1 Ga2 Te4\n1.0\n-4.201587 4.201587 3.376066\n4.201587 -4.201587 3.376066\n4.201587 4.201587 -3.376066\nSr Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.075522 0.575522 0.151043 Te\n0.575522 0.424478 0.500000 Te\n0.924478 0.075522 0.500000 Te\n0.424478 0.924478 0.848957 Te\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Ga-Sr-Te",
"density": 5.136809487558428,
"density_atomic": 0.02936299824188432,
"volume": 238.39527361395187,
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"formula_full": "Sr1 Ga2 Te4",
"formula_reduced": "Sr(GaTe2)2",
"formula_anonymous": "AB2C4",
"energy": -27.14813076,
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"updated_at": "2021-11-28T01:36:23.107000Z",
"spacegroup": 97
},
{
"id": "mp-6987",
"created_at": "2022-09-04T14:42:08.389408Z",
"structure_string": "Sr2 Ga4 Te8\n1.0\n3.402746 -5.918179 0.000000\n3.402746 5.918179 0.000000\n0.000000 0.000000 11.908299\nSr Ga Te\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Sr\n0.500000 0.500000 0.750000 Sr\n0.241614 0.761339 0.500000 Ga\n0.758386 0.238661 0.500000 Ga\n0.238661 0.758386 0.000000 Ga\n0.761339 0.241614 0.000000 Ga\n0.656424 0.809690 0.000000 Te\n0.343576 0.190310 0.000000 Te\n0.809690 0.656424 0.500000 Te\n0.190310 0.343576 0.500000 Te\n0.500000 0.000000 0.673666 Te\n0.000000 0.500000 0.826334 Te\n0.500000 0.000000 0.326334 Te\n0.000000 0.500000 0.173666 Te\n",
"nsites": 14,
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],
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"density": 5.106504754380688,
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"volume": 479.62007760345364,
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"formula_full": "Sr2 Ga4 Te8",
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"spacegroup": 66
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{
"id": "mp-545404",
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"structure_string": "Sr1 Gd2 Al2 O7\n1.0\n-1.872095 1.872095 9.928999\n1.872095 -1.872095 9.928999\n1.872095 1.872095 -9.928999\nSr Gd Al O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.681734 0.681734 0.000000 Gd\n0.318266 0.318266 0.000000 Gd\n0.095119 0.095119 0.000000 Al\n0.904881 0.904881 0.000000 Al\n0.395540 0.895540 0.500000 O\n0.895540 0.395540 0.500000 O\n0.604460 0.104460 0.500000 O\n0.104460 0.604460 0.500000 O\n0.796160 0.796160 0.000000 O\n0.203840 0.203840 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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],
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"formula_full": "Sr1 Gd2 Al2 O7",
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{
"id": "mp-1218337",
"created_at": "2022-09-04T14:40:39.787387Z",
"structure_string": "Sr4 Gd8 Be4 O20\n1.0\n6.552379 0.000000 0.000000\n0.000000 7.186351 0.000000\n0.000000 0.000000 9.544332\nSr Gd Be O\n4 8 4 20\ndirect\n0.583624 0.982047 0.675698 Sr\n0.416376 0.482047 0.324302 Sr\n0.083624 0.482047 0.824302 Sr\n0.916376 0.982047 0.175698 Sr\n0.093761 0.746832 0.520985 Gd\n0.406239 0.746832 0.020985 Gd\n0.906239 0.246832 0.479015 Gd\n0.593761 0.246832 0.979015 Gd\n0.928734 0.525651 0.174872 Gd\n0.071266 0.025651 0.825128 Gd\n0.428734 0.025651 0.325128 Gd\n0.571266 0.525651 0.674872 Gd\n0.692889 0.748887 0.399458 Be\n0.807111 0.748887 0.899458 Be\n0.307111 0.248887 0.600542 Be\n0.192889 0.248887 0.100542 Be\n0.019120 0.747844 0.991626 O\n0.480880 0.747844 0.491626 O\n0.980880 0.247844 0.008374 O\n0.519120 0.247844 0.508374 O\n0.632700 0.750557 0.224728 O\n0.867300 0.750557 0.724728 O\n0.367300 0.250557 0.775272 O\n0.132700 0.250557 0.275272 O\n0.319458 0.056500 0.072191 O\n0.194673 0.443871 0.566429 O\n0.680542 0.556500 0.927809 O\n0.805327 0.943871 0.433571 O\n0.694673 0.943871 0.933571 O\n0.819458 0.556500 0.427809 O\n0.305327 0.443871 0.066429 O\n0.180542 0.056500 0.572191 O\n0.161731 0.747811 0.281175 O\n0.338269 0.747811 0.781175 O\n0.838269 0.247811 0.718825 O\n0.661731 0.247811 0.218825 O\n",
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],
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"density": 7.258583139519357,
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"formula_full": "Sr4 Gd8 Be4 O20",
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"energy": -359.16472958,
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"updated_at": "2021-11-28T01:35:04.238000Z",
"spacegroup": 33
},
{
"id": "mp-573240",
"created_at": "2022-09-04T14:41:24.319543Z",
"structure_string": "Sr4 Gd8 Co8 O28\n1.0\n5.460181 0.000000 0.000000\n0.000000 5.460181 0.000000\n0.000000 0.000000 19.733879\nSr Gd Co O\n4 8 8 28\ndirect\n0.742722 0.742722 0.000000 Sr\n0.757278 0.242722 0.500000 Sr\n0.257278 0.257278 0.000000 Sr\n0.242722 0.757278 0.500000 Sr\n0.269567 0.269567 0.818542 Gd\n0.769567 0.230433 0.318542 Gd\n0.230433 0.769567 0.318542 Gd\n0.269567 0.269567 0.181458 Gd\n0.730433 0.730433 0.181458 Gd\n0.730433 0.730433 0.818542 Gd\n0.230433 0.769567 0.681458 Gd\n0.769567 0.230433 0.681458 Gd\n0.745115 0.745115 0.401133 Co\n0.245115 0.754885 0.098867 Co\n0.754885 0.245115 0.098867 Co\n0.754885 0.245115 0.901133 Co\n0.245115 0.754885 0.901133 Co\n0.254885 0.254885 0.598867 Co\n0.254885 0.254885 0.401133 Co\n0.745115 0.745115 0.598867 Co\n0.500000 0.500000 0.377433 O\n0.297491 0.702509 0.792564 O\n0.500000 0.000000 0.393530 O\n0.000000 0.000000 0.592637 O\n0.000000 0.500000 0.893530 O\n0.500000 0.000000 0.893530 O\n0.714105 0.714105 0.500000 O\n0.000000 0.000000 0.122567 O\n0.297491 0.702509 0.207436 O\n0.000000 0.500000 0.106470 O\n0.702509 0.297491 0.792564 O\n0.797491 0.797491 0.707436 O\n0.797491 0.797491 0.292564 O\n0.214105 0.785895 0.000000 O\n0.500000 0.500000 0.622567 O\n0.000000 0.000000 0.877433 O\n0.202509 0.202509 0.707436 O\n0.000000 0.500000 0.393530 O\n0.785895 0.214105 0.000000 O\n0.500000 0.000000 0.606470 O\n0.000000 0.500000 0.606470 O\n0.702509 0.297491 0.207436 O\n0.500000 0.000000 0.106470 O\n0.500000 0.500000 0.092637 O\n0.500000 0.500000 0.907363 O\n0.285895 0.285895 0.500000 O\n0.000000 0.000000 0.407363 O\n0.202509 0.202509 0.292564 O\n",
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],
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"volume": 588.3375122494228,
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"formula_full": "Sr4 Gd8 Co8 O28",
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{
"id": "mp-1218646",
"created_at": "2022-09-04T14:45:16.015541Z",
"structure_string": "Sr1 Gd2 Fe3 O9\n1.0\n2.757392 -4.775943 0.000000\n2.757392 4.775943 0.000000\n0.000000 0.000000 6.728955\nSr Gd Fe O\n1 2 3 9\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.850906 Gd\n0.333333 0.666667 0.149094 Gd\n0.666667 0.333333 0.338582 Fe\n0.333333 0.666667 0.661418 Fe\n0.000000 0.000000 0.000000 Fe\n0.827260 0.172740 0.154389 O\n0.500000 0.500000 0.500000 O\n0.172740 0.827260 0.845611 O\n0.000000 0.500000 0.500000 O\n0.654520 0.827260 0.845611 O\n0.345480 0.172740 0.154389 O\n0.827260 0.654520 0.154389 O\n0.500000 0.000000 0.500000 O\n0.172740 0.345480 0.845611 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-O-Sr",
"density": 6.686500145292283,
"density_atomic": 0.08463616825531607,
"volume": 177.22919538075658,
"volume_molar": 7.11532774242972,
"formula_full": "Sr1 Gd2 Fe3 O9",
"formula_reduced": "SrGd2(FeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -137.12175308,
"energy_per_atom": -9.141450205333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.17075308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.817000Z",
"spacegroup": 164
}
]
}