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{
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"results": [
{
"id": "mp-1228073",
"created_at": "2022-09-04T14:43:20.554385Z",
"structure_string": "Ba2 Zr1 In1 O6\n1.0\n0.000000 4.281324 4.281324\n4.281324 0.000000 4.281324\n4.281324 4.281324 0.000000\nBa Zr In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 In\n0.253761 0.253761 0.746239 O\n0.746239 0.746239 0.253761 O\n0.253761 0.746239 0.253761 O\n0.746239 0.253761 0.746239 O\n0.746239 0.253761 0.253761 O\n0.253761 0.746239 0.746239 O\n",
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"formula_full": "Ba2 Zr1 In1 O6",
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"spacegroup": 225
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{
"id": "mp-541827",
"created_at": "2022-09-04T14:45:04.827585Z",
"structure_string": "Ba2 Zn7 F18\n1.0\n7.162360 0.000000 0.000000\n-3.302370 6.669902 0.000000\n-0.384484 -0.827182 7.583072\nBa Zn F\n2 7 18\ndirect\n0.316045 0.688661 0.632222 Ba\n0.683955 0.311339 0.367778 Ba\n0.000000 0.000000 0.500000 Zn\n0.191077 0.870699 0.179027 Zn\n0.808923 0.129301 0.820973 Zn\n0.820591 0.618932 0.806771 Zn\n0.179409 0.381068 0.193229 Zn\n0.608989 0.732028 0.123433 Zn\n0.391011 0.267972 0.876567 Zn\n0.479305 0.560294 0.322863 F\n0.520695 0.439706 0.677137 F\n0.109890 0.771496 0.925158 F\n0.890110 0.228504 0.074842 F\n0.717819 0.990466 0.557451 F\n0.282181 0.009534 0.442549 F\n0.920654 0.718036 0.571913 F\n0.079346 0.281964 0.428087 F\n0.906868 0.872144 0.238477 F\n0.093132 0.127856 0.761523 F\n0.701851 0.823626 0.878839 F\n0.298149 0.176374 0.121161 F\n0.102174 0.604990 0.285878 F\n0.897826 0.395010 0.714122 F\n0.499022 0.928609 0.185132 F\n0.500978 0.071391 0.814868 F\n0.679104 0.487197 0.026328 F\n0.320896 0.512803 0.973672 F\n",
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"formula_full": "Ba2 Zn7 F18",
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"energy": -127.01873152,
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"band_gap": 4.0505,
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"updated_at": "2021-11-28T01:36:44.627000Z",
"spacegroup": 2
},
{
"id": "mp-723480",
"created_at": "2022-09-04T14:47:45.180808Z",
"structure_string": "Ba2 Zn6 P8 H28 O36\n1.0\n2.669938 11.456641 0.000000\n-2.669938 11.456641 0.000000\n0.000000 4.044958 14.833124\nBa Zn P H O\n2 6 8 28 36\ndirect\n0.509650 0.490350 0.750000 Ba\n0.490350 0.509650 0.250000 Ba\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.751691 0.866075 0.542165 Zn\n0.133925 0.248309 0.957835 Zn\n0.248309 0.133925 0.457835 Zn\n0.866075 0.751691 0.042165 Zn\n0.932512 0.923655 0.601679 P\n0.076345 0.067488 0.898321 P\n0.067488 0.076345 0.398321 P\n0.923655 0.932512 0.101679 P\n0.797711 0.715185 0.372797 P\n0.284815 0.202289 0.127203 P\n0.202289 0.284815 0.627203 P\n0.715185 0.797711 0.872797 P\n0.900903 0.865050 0.684315 H\n0.134950 0.099097 0.815685 H\n0.099097 0.134950 0.315685 H\n0.865050 0.900903 0.184315 H\n0.758421 0.795365 0.280097 H\n0.204635 0.241579 0.219903 H\n0.241579 0.204635 0.719903 H\n0.795365 0.758421 0.780097 H\n0.742578 0.466041 0.526496 H\n0.533959 0.257422 0.973504 H\n0.257422 0.533959 0.473504 H\n0.466041 0.742578 0.026496 H\n0.937224 0.857753 0.842593 H\n0.142247 0.062776 0.657407 H\n0.062776 0.142247 0.157407 H\n0.857753 0.937224 0.342593 H\n0.979960 0.937863 0.868013 H\n0.062137 0.020040 0.631987 H\n0.020040 0.062137 0.131987 H\n0.937863 0.979960 0.368013 H\n0.345572 0.330171 0.813775 H\n0.669829 0.654428 0.686225 H\n0.654428 0.669829 0.186225 H\n0.330171 0.345572 0.313775 H\n0.439325 0.288206 0.711642 H\n0.711794 0.560675 0.788358 H\n0.560675 0.711794 0.288358 H\n0.288206 0.439325 0.211642 H\n0.589545 0.557039 0.557183 O\n0.442961 0.410455 0.942817 O\n0.410455 0.442961 0.442817 O\n0.557039 0.589545 0.057183 O\n0.198823 0.742587 0.598192 O\n0.257413 0.801177 0.901808 O\n0.801177 0.257413 0.401808 O\n0.742587 0.198823 0.098192 O\n0.716819 0.206065 0.604372 O\n0.793935 0.283181 0.895628 O\n0.283181 0.793935 0.395628 O\n0.206065 0.716819 0.104372 O\n0.957617 0.924496 0.816466 O\n0.075504 0.042383 0.683534 O\n0.042383 0.075504 0.183534 O\n0.924496 0.957617 0.316466 O\n0.362049 0.384256 0.762409 O\n0.615744 0.637951 0.737591 O\n0.637951 0.615744 0.237591 O\n0.384256 0.362049 0.262409 O\n0.914625 0.876601 0.525333 O\n0.123399 0.085375 0.974667 O\n0.085375 0.123399 0.474667 O\n0.876601 0.914625 0.025333 O\n0.757211 0.856911 0.414571 O\n0.143089 0.242789 0.085429 O\n0.242789 0.143089 0.585429 O\n0.856911 0.757211 0.914571 O\n0.923411 0.579976 0.622118 O\n0.420024 0.076589 0.877882 O\n0.076589 0.420024 0.377882 O\n0.579976 0.923411 0.122118 O\n0.403123 0.204486 0.590258 O\n0.795514 0.596877 0.909742 O\n0.596877 0.795514 0.409742 O\n0.204486 0.403123 0.090258 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
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"Zn",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P-Zn",
"density": 2.7798029968063016,
"density_atomic": 0.08815945222945913,
"volume": 907.4466546341291,
"volume_molar": 6.83096435799729,
"formula_full": "Ba2 Zn6 P8 H28 O36",
"formula_reduced": "BaZn3P4(H7O9)2",
"formula_anonymous": "AB3C4D14E18",
"energy": -461.06427425,
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"updated_at": "2021-11-28T01:38:18.256000Z",
"spacegroup": 15
},
{
"id": "mp-13920",
"created_at": "2022-09-04T14:41:58.940341Z",
"structure_string": "Ba2 Zn4 Sn4\n1.0\n4.815985 0.000000 0.000000\n0.000000 4.815985 0.000000\n0.000000 0.000000 11.418750\nBa Zn Sn\n2 4 4\ndirect\n0.000000 0.500000 0.758162 Ba\n0.500000 0.000000 0.241838 Ba\n0.000000 0.500000 0.364339 Zn\n0.500000 0.000000 0.635661 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.872561 Sn\n0.000000 0.500000 0.127439 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.339679131336571,
"density_atomic": 0.037758191444559074,
"volume": 264.84319342156925,
"volume_molar": 15.94922990112596,
"formula_full": "Ba2 Zn4 Sn4",
"formula_reduced": "Ba(ZnSn)2",
"formula_anonymous": "AB2C2",
"energy": -29.0738995,
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"updated_at": "2021-11-28T01:35:31.274000Z",
"spacegroup": 129
},
{
"id": "mp-560441",
"created_at": "2022-09-04T14:40:00.251601Z",
"structure_string": "Ba2 Zn4 Si4 O14\n1.0\n3.999207 -6.542363 0.000000\n3.999207 6.542363 0.000000\n0.000000 0.000000 6.711671\nBa Zn Si O\n2 4 4 14\ndirect\n0.228835 0.228835 0.250000 Ba\n0.771165 0.771165 0.750000 Ba\n0.275768 0.724232 0.500000 Zn\n0.724232 0.275768 0.500000 Zn\n0.275768 0.724232 0.000000 Zn\n0.724232 0.275768 0.000000 Zn\n0.086799 0.324180 0.750000 Si\n0.324180 0.086799 0.750000 Si\n0.675820 0.913201 0.250000 Si\n0.913201 0.675820 0.250000 Si\n0.770014 0.156427 0.250000 O\n0.820319 0.558601 0.455453 O\n0.843573 0.229986 0.750000 O\n0.820319 0.558601 0.044547 O\n0.229986 0.843573 0.750000 O\n0.119499 0.119499 0.750000 O\n0.179681 0.441399 0.544547 O\n0.558601 0.820319 0.455453 O\n0.179681 0.441399 0.955453 O\n0.441399 0.179681 0.955453 O\n0.880501 0.880501 0.250000 O\n0.558601 0.820319 0.044547 O\n0.441399 0.179681 0.544547 O\n0.156427 0.770014 0.250000 O\n",
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"formula_full": "Ba2 Zn4 Si4 O14",
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"spacegroup": 63
},
{
"id": "mp-1190900",
"created_at": "2022-09-04T14:42:20.333905Z",
"structure_string": "Ba2 Zn4 Si4 O14\n1.0\n3.875565 -6.583433 0.000000\n3.875565 6.583433 0.000000\n0.000000 0.000000 6.824763\nBa Zn Si O\n2 4 4 14\ndirect\n0.260218 0.260218 0.622840 Ba\n0.739782 0.739782 0.122840 Ba\n0.725384 0.273077 0.376354 Zn\n0.273077 0.725384 0.376354 Zn\n0.274616 0.726923 0.876354 Zn\n0.726923 0.274616 0.876354 Zn\n0.317044 0.084220 0.121563 Si\n0.084220 0.317044 0.121563 Si\n0.682956 0.915780 0.621563 Si\n0.915780 0.682956 0.621563 Si\n0.106758 0.106758 0.119858 O\n0.893242 0.893242 0.619858 O\n0.441594 0.191064 0.318731 O\n0.191064 0.441594 0.318731 O\n0.558406 0.808936 0.818731 O\n0.808936 0.558406 0.818731 O\n0.437580 0.176315 0.918070 O\n0.176315 0.437580 0.918070 O\n0.562420 0.823685 0.418070 O\n0.823685 0.562420 0.418070 O\n0.228456 0.837800 0.125933 O\n0.837800 0.228456 0.125933 O\n0.771544 0.162200 0.625933 O\n0.162200 0.771544 0.625933 O\n",
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{
"id": "mp-1245788",
"created_at": "2022-09-04T14:48:20.127958Z",
"structure_string": "Ba2 Zn4 N4\n1.0\n6.233024 0.332069 -0.459021\n3.253942 5.817133 0.000000\n5.958165 -3.332831 4.606996\nBa Zn N\n2 4 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.730440 0.500000 0.634780 Zn\n0.269560 0.500000 0.365220 Zn\n0.269560 0.230440 0.865220 Zn\n0.730440 0.769560 0.134780 Zn\n0.673472 0.500000 0.163264 N\n0.326528 0.500000 0.836736 N\n0.326528 0.173472 0.336736 N\n0.673472 0.826528 0.663264 N\n",
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"elements": [
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"volume": 182.95138573819654,
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"formula_full": "Ba2 Zn4 N4",
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"updated_at": "2021-11-28T01:39:26.796000Z",
"spacegroup": 140
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{
"id": "mp-1214271",
"created_at": "2022-09-04T14:41:30.584917Z",
"structure_string": "Ba2 Zn4 Cu4 As6\n1.0\n2.104989 -6.375572 0.000000\n2.104989 6.375572 0.000000\n0.000000 0.000000 12.183056\nBa Zn Cu As\n2 4 4 6\ndirect\n0.184076 0.815924 0.250000 Ba\n0.815924 0.184076 0.750000 Ba\n0.832643 0.167357 0.058372 Zn\n0.167357 0.832643 0.941628 Zn\n0.167357 0.832643 0.558372 Zn\n0.832643 0.167357 0.441628 Zn\n0.458026 0.541974 0.143864 Cu\n0.541974 0.458026 0.856136 Cu\n0.541974 0.458026 0.643864 Cu\n0.458026 0.541974 0.356136 Cu\n0.625241 0.374759 0.045608 As\n0.374759 0.625241 0.954392 As\n0.374759 0.625241 0.545608 As\n0.625241 0.374759 0.454392 As\n0.910929 0.089071 0.250000 As\n0.089071 0.910929 0.750000 As\n",
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],
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"density": 6.296755381503627,
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"volume": 327.0056236538992,
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"formula_full": "Ba2 Zn4 Cu4 As6",
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"updated_at": "2021-11-28T01:35:20.257000Z",
"spacegroup": 63
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{
"id": "mp-30435",
"created_at": "2022-09-04T14:44:06.317243Z",
"structure_string": "Ba2 Zn4\n1.0\n-2.523072 3.932957 4.075572\n2.523072 -3.932957 4.075572\n2.523072 3.932957 -4.075572\nBa Zn\n2 4\ndirect\n0.307378 0.750000 0.557378 Ba\n0.692622 0.250000 0.442622 Ba\n0.082565 0.922437 0.160129 Zn\n0.917435 0.077563 0.839871 Zn\n0.262308 0.422437 0.839871 Zn\n0.737692 0.577563 0.160129 Zn\n",
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"formula_full": "Ba2 Zn4",
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{
"id": "mp-1147550",
"created_at": "2022-09-04T14:39:42.667501Z",
"structure_string": "Ba2 Zn3 P2 O2\n1.0\n4.073152 0.000000 -0.851909\n-0.178178 4.069253 -0.851909\n0.031040 0.032429 10.311659\nBa Zn P O\n2 3 2 2\ndirect\n0.592010 0.592010 0.184020 Ba\n0.407990 0.407990 0.815980 Ba\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.178704 0.178704 0.357408 P\n0.821296 0.821296 0.642592 P\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 9,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-P-Zn",
"density": 5.480490757731043,
"density_atomic": 0.05258927259246205,
"volume": 171.1375639238263,
"volume_molar": 11.451272214141998,
"formula_full": "Ba2 Zn3 P2 O2",
"formula_reduced": "Ba2Zn3(PO)2",
"formula_anonymous": "A2B2C2D3",
"energy": -41.04691847,
"energy_per_atom": -4.560768718888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -39.67291847,
"band_gap": 0.4140000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0016377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.086000Z",
"spacegroup": 139
},
{
"id": "mp-14769",
"created_at": "2022-09-04T14:44:55.146127Z",
"structure_string": "Ba2 Zn3 As2 O2\n1.0\n-2.112225 2.112225 10.071460\n2.112225 -2.112225 10.071460\n2.112225 2.112225 -10.071460\nBa Zn As O\n2 3 2 2\ndirect\n0.589022 0.589022 0.000000 Ba\n0.410978 0.410978 0.000000 Ba\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 Zn\n0.750000 0.250000 0.500000 Zn\n0.174943 0.174943 0.000000 As\n0.825057 0.825057 0.000000 As\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"As",
"O"
],
"chemical_system": "As-Ba-O-Zn",
"density": 6.03038768190828,
"density_atomic": 0.050073705267524776,
"volume": 179.73505159876666,
"volume_molar": 12.026553113707065,
"formula_full": "Ba2 Zn3 As2 O2",
"formula_reduced": "Ba2Zn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
"energy": -39.54224344,
"energy_per_atom": -4.393582604444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -38.16824344,
"band_gap": 0.1176000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.876000Z",
"spacegroup": 139
},
{
"id": "mp-1191811",
"created_at": "2022-09-04T14:42:01.148935Z",
"structure_string": "Ba2 Zn2 Te4 O14\n1.0\n3.704508 -7.848486 0.000000\n3.704508 7.848486 0.000000\n0.000000 0.000000 5.634471\nBa Zn Te O\n2 2 4 14\ndirect\n0.918169 0.338876 0.750000 Ba\n0.338876 0.918169 0.250000 Ba\n0.531945 0.760501 0.750000 Zn\n0.760501 0.531945 0.250000 Zn\n0.967084 0.812489 0.750000 Te\n0.812489 0.967084 0.250000 Te\n0.447659 0.300399 0.750000 Te\n0.300399 0.447659 0.250000 Te\n0.264564 0.995830 0.750000 O\n0.995830 0.264564 0.250000 O\n0.581788 0.293751 0.493058 O\n0.293751 0.581788 0.506942 O\n0.581788 0.293751 0.006942 O\n0.293751 0.581788 0.993058 O\n0.676720 0.644641 0.750000 O\n0.644641 0.676720 0.250000 O\n0.975875 0.664326 0.506498 O\n0.664326 0.975875 0.493502 O\n0.975875 0.664326 0.993502 O\n0.664326 0.975875 0.006498 O\n0.001680 0.001680 0.500000 O\n0.001680 0.001680 0.000000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Zn",
"Te",
"O"
],
"chemical_system": "Ba-O-Te-Zn",
"density": 5.777000620582103,
"density_atomic": 0.06714645859689347,
"volume": 327.6420001846207,
"volume_molar": 8.968664745453326,
"formula_full": "Ba2 Zn2 Te4 O14",
"formula_reduced": "BaZnTe2O7",
"formula_anonymous": "ABC2D7",
"energy": -131.73679108,
"energy_per_atom": -5.988035958181817,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -122.11879107999998,
"band_gap": 1.6684,
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"total_magnetization": 0.0003719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.324000Z",
"spacegroup": 40
}
]
}