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{
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"results": [
{
"id": "mp-1178743",
"created_at": "2022-09-04T14:48:05.626177Z",
"structure_string": "Y4 Al1 Si2 O10 F5\n1.0\n7.521748 4.498685 0.000000\n-7.521748 4.498685 0.000000\n0.000000 1.198408 4.145213\nY Al Si O F\n4 1 2 10 5\ndirect\n0.156509 0.445496 0.880948 Y\n0.542018 0.804314 0.178394 Y\n0.804314 0.542018 0.178394 Y\n0.445496 0.156509 0.880948 Y\n0.997234 0.997234 0.006624 Al\n0.145262 0.833803 0.516714 Si\n0.833803 0.145262 0.516714 Si\n0.807188 0.807188 0.898799 O\n0.644044 0.064620 0.778229 O\n0.205268 0.205268 0.058903 O\n0.337350 0.900317 0.268312 O\n0.181210 0.993179 0.709921 O\n0.993179 0.181210 0.709921 O\n0.900317 0.337350 0.268312 O\n0.993529 0.810779 0.309766 O\n0.810779 0.993529 0.309766 O\n0.064620 0.644044 0.778229 O\n0.702409 0.432235 0.741236 F\n0.432235 0.702409 0.741236 F\n0.254621 0.535641 0.328578 F\n0.535641 0.254621 0.328578 F\n0.569521 0.569521 0.346227 F\n",
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{
"id": "mp-1215020",
"created_at": "2022-09-04T14:48:08.411906Z",
"structure_string": "Al4 Zn78 Pd18\n1.0\n0.000000 9.101656 9.101656\n9.101656 0.000000 9.101656\n9.101656 9.101656 0.000000\nAl Zn Pd\n4 78 18\ndirect\n0.944822 0.944822 0.944822 Al\n0.944822 0.944822 0.165533 Al\n0.944822 0.165533 0.944822 Al\n0.165533 0.944822 0.944822 Al\n0.308199 0.308199 0.308199 Zn\n0.308199 0.308199 0.075404 Zn\n0.308199 0.075404 0.308199 Zn\n0.075404 0.308199 0.308199 Zn\n0.778028 0.778028 0.030526 Zn\n0.778028 0.778028 0.413419 Zn\n0.030526 0.413419 0.778028 Zn\n0.030526 0.778028 0.778028 Zn\n0.413419 0.030526 0.778028 Zn\n0.413419 0.778028 0.778028 Zn\n0.778028 0.030526 0.413419 Zn\n0.778028 0.413419 0.030526 Zn\n0.778028 0.030526 0.778028 Zn\n0.413419 0.778028 0.030526 Zn\n0.030526 0.778028 0.413419 Zn\n0.778028 0.413419 0.778028 Zn\n0.069403 0.430597 0.430597 Zn\n0.430597 0.069403 0.069403 Zn\n0.430597 0.069403 0.430597 Zn\n0.069403 0.430597 0.069403 Zn\n0.430597 0.430597 0.069403 Zn\n0.069403 0.069403 0.430597 Zn\n0.519861 0.519861 0.168774 Zn\n0.519861 0.519861 0.791504 Zn\n0.168774 0.791504 0.519861 Zn\n0.168774 0.519861 0.519861 Zn\n0.791504 0.168774 0.519861 Zn\n0.791504 0.519861 0.519861 Zn\n0.519861 0.168774 0.791504 Zn\n0.519861 0.791504 0.168774 Zn\n0.519861 0.168774 0.519861 Zn\n0.791504 0.519861 0.168774 Zn\n0.168774 0.519861 0.791504 Zn\n0.519861 0.791504 0.519861 Zn\n0.554116 0.554116 0.554116 Zn\n0.554116 0.554116 0.337652 Zn\n0.554116 0.337652 0.554116 Zn\n0.337652 0.554116 0.554116 Zn\n0.024266 0.024266 0.687916 Zn\n0.024266 0.024266 0.263551 Zn\n0.687916 0.263551 0.024266 Zn\n0.687916 0.024266 0.024266 Zn\n0.263551 0.687916 0.024266 Zn\n0.263551 0.024266 0.024266 Zn\n0.024266 0.687916 0.263551 Zn\n0.024266 0.263551 0.687916 Zn\n0.024266 0.687916 0.024266 Zn\n0.263551 0.024266 0.687916 Zn\n0.687916 0.024266 0.263551 Zn\n0.024266 0.263551 0.024266 Zn\n0.678229 0.321771 0.321771 Zn\n0.321771 0.678229 0.678229 Zn\n0.321771 0.678229 0.321771 Zn\n0.678229 0.321771 0.678229 Zn\n0.321771 0.321771 0.678229 Zn\n0.678229 0.678229 0.321771 Zn\n0.264392 0.264392 0.553052 Zn\n0.264392 0.264392 0.918164 Zn\n0.553052 0.918164 0.264392 Zn\n0.553052 0.264392 0.264392 Zn\n0.918164 0.553052 0.264392 Zn\n0.918164 0.264392 0.264392 Zn\n0.264392 0.553052 0.918164 Zn\n0.264392 0.918164 0.553052 Zn\n0.264392 0.553052 0.264392 Zn\n0.918164 0.264392 0.553052 Zn\n0.553052 0.264392 0.918164 Zn\n0.264392 0.918164 0.264392 Zn\n0.803302 0.803302 0.803302 Zn\n0.803302 0.803302 0.590093 Zn\n0.803302 0.590093 0.803302 Zn\n0.590093 0.803302 0.803302 Zn\n0.929245 0.570755 0.570755 Zn\n0.570755 0.929245 0.929245 Zn\n0.570755 0.929245 0.570755 Zn\n0.929245 0.570755 0.929245 Zn\n0.570755 0.570755 0.929245 Zn\n0.929245 0.929245 0.570755 Zn\n0.411239 0.411239 0.411239 Pd\n0.411239 0.411239 0.766284 Pd\n0.411239 0.766284 0.411239 Pd\n0.766284 0.411239 0.411239 Pd\n0.166435 0.166435 0.166435 Pd\n0.166435 0.166435 0.500696 Pd\n0.166435 0.500696 0.166435 Pd\n0.500696 0.166435 0.166435 Pd\n0.176272 0.823728 0.823728 Pd\n0.823728 0.176272 0.176272 Pd\n0.823728 0.176272 0.823728 Pd\n0.176272 0.823728 0.176272 Pd\n0.823728 0.823728 0.176272 Pd\n0.176272 0.176272 0.823728 Pd\n0.662506 0.662506 0.662506 Pd\n0.662506 0.662506 0.012482 Pd\n0.662506 0.012482 0.662506 Pd\n0.012482 0.662506 0.662506 Pd\n",
"nsites": 100,
"nelements": 3,
"elements": [
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"Zn",
"Pd"
],
"chemical_system": "Al-Pd-Zn",
"density": 7.846326531561475,
"density_atomic": 0.06631453868114759,
"volume": 1507.9649499006284,
"volume_molar": 9.081177189447935,
"formula_full": "Al4 Zn78 Pd18",
"formula_reduced": "Al2(Zn13Pd3)3",
"formula_anonymous": "A2B9C39",
"energy": -236.67232345,
"energy_per_atom": -2.3667232344999998,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:27.785000Z",
"spacegroup": 216
},
{
"id": "mp-754197",
"created_at": "2022-09-04T14:48:05.617201Z",
"structure_string": "Nd2 O2\n1.0\n1.779688 -3.082509 0.000000\n1.779688 3.082509 0.000000\n0.000000 0.000000 5.974912\nNd O\n2 2\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.117907332648034,
"density_atomic": 0.06101691654059059,
"volume": 65.55559059329161,
"volume_molar": 9.869624853943348,
"formula_full": "Nd2 O2",
"formula_reduced": "NdO",
"formula_anonymous": "AB",
"energy": -31.61569675,
"energy_per_atom": -7.9039241875,
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"updated_at": "2021-11-28T01:38:25.254000Z",
"spacegroup": 194
},
{
"id": "mp-1041603",
"created_at": "2022-09-04T14:48:05.514206Z",
"structure_string": "Zn2 Ag4 O8\n1.0\n-3.230319 3.381157 4.113518\n3.230319 -3.381157 4.113518\n3.230319 3.381157 -4.113518\nZn Ag O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.598896 0.848896 0.750000 Ag\n0.401104 0.151104 0.250000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.799531 0.249957 0.549574 O\n0.260136 0.719679 0.959543 O\n0.200383 0.249957 0.950426 O\n0.260136 0.300593 0.540457 O\n0.739864 0.699407 0.459543 O\n0.739864 0.280321 0.040457 O\n0.799617 0.750043 0.049574 O\n0.200469 0.750043 0.450426 O\n",
"nsites": 14,
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-O-Zn",
"density": 6.3781395986792715,
"density_atomic": 0.07790115437489716,
"volume": 179.71492351224202,
"volume_molar": 7.730489757595394,
"formula_full": "Zn2 Ag4 O8",
"formula_reduced": "Zn(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -62.48819206000001,
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"updated_at": "2021-11-28T01:38:27.333000Z",
"spacegroup": 74
},
{
"id": "mp-1017202",
"created_at": "2022-09-04T14:48:06.315372Z",
"structure_string": "Rb1 Mg6 W1\n1.0\n3.220334 -5.577781 0.000000\n3.220334 5.577781 0.000000\n0.000000 0.000000 5.117842\nRb Mg W\n1 6 1\ndirect\n0.333333 0.666667 0.500000 Rb\n0.814687 0.629373 0.500000 Mg\n0.370627 0.185313 0.500000 Mg\n0.814687 0.185313 0.500000 Mg\n0.156812 0.313624 0.000000 Mg\n0.686376 0.843188 0.000000 Mg\n0.156812 0.843188 0.000000 Mg\n0.666667 0.333333 0.000000 W\n",
"nsites": 8,
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"elements": [
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"Mg",
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],
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"density": 3.749403075904096,
"density_atomic": 0.0435121698806987,
"volume": 183.85660889664507,
"volume_molar": 13.840129730398314,
"formula_full": "Rb1 Mg6 W1",
"formula_reduced": "RbMg6W",
"formula_anonymous": "ABC6",
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"spacegroup": 187
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{
"id": "mp-864613",
"created_at": "2022-09-04T14:48:08.461095Z",
"structure_string": "Np1 Au3\n1.0\n0.000000 3.490050 3.490050\n3.490050 0.000000 3.490050\n3.490050 3.490050 0.000000\nNp Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n0.500000 0.500000 0.500000 Au\n",
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"formula_full": "Np1 Au3",
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{
"id": "mp-753578",
"created_at": "2022-09-04T14:48:08.462180Z",
"structure_string": "Sr2 La6 Mn2 O16\n1.0\n2.672629 -6.398601 0.000000\n2.672629 6.398601 0.000000\n0.000000 0.000000 10.886732\nSr La Mn O\n2 6 2 16\ndirect\n0.361887 0.638113 0.750000 Sr\n0.638113 0.361887 0.250000 Sr\n0.133942 0.866058 0.001838 La\n0.634606 0.365394 0.750000 La\n0.866058 0.133942 0.998162 La\n0.365394 0.634606 0.250000 La\n0.133942 0.866058 0.498162 La\n0.866058 0.133942 0.501838 La\n0.999354 0.000646 0.750000 Mn\n0.000646 0.999354 0.250000 Mn\n0.757005 0.752624 0.872304 O\n0.158810 0.841190 0.750000 O\n0.309639 0.690361 0.018620 O\n0.841255 0.158745 0.750000 O\n0.247376 0.242995 0.872304 O\n0.752624 0.757005 0.127696 O\n0.242995 0.247376 0.127696 O\n0.690361 0.309639 0.981380 O\n0.158745 0.841255 0.250000 O\n0.752624 0.757005 0.372304 O\n0.309639 0.690361 0.481380 O\n0.841190 0.158810 0.250000 O\n0.242995 0.247376 0.372304 O\n0.757005 0.752624 0.627696 O\n0.690361 0.309639 0.518620 O\n0.247376 0.242995 0.627696 O\n",
"nsites": 26,
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"volume": 372.3498932724262,
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"formula_full": "Sr2 La6 Mn2 O16",
"formula_reduced": "SrLa3MnO8",
"formula_anonymous": "ABC3D8",
"energy": -211.29030651,
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"updated_at": "2021-11-28T01:38:28.735000Z",
"spacegroup": 63
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{
"id": "mp-1111063",
"created_at": "2022-09-04T14:48:08.778958Z",
"structure_string": "Na2 Hg1 Mo1 F6\n1.0\n6.805263 0.000000 0.000000\n3.402632 5.893531 0.000000\n3.402632 1.964510 5.556474\nNa Hg Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Mo\n0.205721 0.794279 0.205721 F\n0.794279 0.794279 0.205721 F\n0.794279 0.205721 0.794279 F\n0.794279 0.205721 0.205721 F\n0.205721 0.794279 0.794279 F\n0.205721 0.205721 0.794279 F\n",
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"Mo",
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"density": 3.4014967982691413,
"density_atomic": 0.04487249598326234,
"volume": 222.8536608199831,
"volume_molar": 13.420561143392353,
"formula_full": "Na2 Hg1 Mo1 F6",
"formula_reduced": "Na2HgMoF6",
"formula_anonymous": "ABC2D6",
"energy": -47.62824635,
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"updated_at": "2021-11-28T01:38:25.762000Z",
"spacegroup": 225
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{
"id": "mp-1206081",
"created_at": "2022-09-04T14:48:05.330119Z",
"structure_string": "Tm2 Sn2 Pt4\n1.0\n-2.368393 -4.102178 0.000000\n-2.368393 4.102178 0.000000\n0.000000 0.000000 -8.456086\nTm Sn Pt\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.666667 0.333333 0.410211 Pt\n0.333333 0.666667 0.589789 Pt\n0.333333 0.666667 0.910211 Pt\n0.666667 0.333333 0.089789 Pt\n",
"nsites": 8,
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"volume": 164.3113851671236,
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"formula_full": "Tm2 Sn2 Pt4",
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{
"id": "mp-867163",
"created_at": "2022-09-04T14:48:08.470213Z",
"structure_string": "Sr2 Ag1 Pt1\n1.0\n0.000000 3.801523 3.801523\n3.801523 0.000000 3.801523\n3.801523 3.801523 0.000000\nSr Ag Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-726074",
"created_at": "2022-09-04T14:48:05.151634Z",
"structure_string": "Ta4 O14\n1.0\n0.000000 5.335518 5.335518\n5.335518 0.000000 5.335518\n5.335518 5.335518 0.000000\nTa O\n4 14\ndirect\n0.125000 0.625000 0.625000 Ta\n0.625000 0.125000 0.625000 Ta\n0.625000 0.625000 0.125000 Ta\n0.625000 0.625000 0.625000 Ta\n0.315930 0.315930 0.684070 O\n0.684070 0.684070 0.315930 O\n0.315930 0.684070 0.315930 O\n0.684070 0.315930 0.684070 O\n0.684070 0.315930 0.315930 O\n0.315930 0.684070 0.684070 O\n0.934070 0.934070 0.565930 O\n0.565930 0.565930 0.934070 O\n0.934070 0.565930 0.934070 O\n0.565930 0.934070 0.565930 O\n0.565930 0.934070 0.934070 O\n0.934070 0.565930 0.565930 O\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Ta",
"density": 5.180817610203072,
"density_atomic": 0.05925332711175626,
"volume": 303.7804099346293,
"volume_molar": 10.163379937538,
"formula_full": "Ta4 O14",
"formula_reduced": "Ta2O7",
"formula_anonymous": "A2B7",
"energy": -154.60451171,
"energy_per_atom": -8.589139539444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.98651171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1735894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.173000Z",
"spacegroup": 227
},
{
"id": "mp-1100570",
"created_at": "2022-09-04T14:48:08.475144Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.891389 0.000000 0.000000\n0.000000 5.163932 0.000000\n0.000000 2.236721 19.288486\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.509778 0.993478 Li\n0.000000 0.616759 0.125141 Li\n0.500000 0.745619 0.250384 Li\n0.000000 0.878901 0.374088 Li\n0.500000 0.002578 0.502936 Li\n0.000000 0.390101 0.875447 Li\n0.500000 0.248117 0.749823 Li\n0.000000 0.125062 0.627794 Li\n0.500000 0.861200 0.874244 Li\n0.000000 0.983991 0.995056 Mn\n0.500000 0.371274 0.376785 Mn\n0.500000 0.120349 0.122864 Co\n0.000000 0.245229 0.248418 Co\n0.000000 0.514106 0.503258 Co\n0.500000 0.646194 0.627471 Co\n0.000000 0.753998 0.755998 Co\n0.500000 0.171628 0.943793 O\n0.000000 0.264814 0.063821 O\n0.500000 0.427288 0.189750 O\n0.000000 0.536439 0.316950 O\n0.500000 0.673933 0.446728 O\n0.000000 0.015830 0.803234 O\n0.500000 0.928628 0.689270 O\n0.000000 0.811485 0.568112 O\n0.500000 0.822383 0.055039 O\n0.000000 0.966343 0.181054 O\n0.500000 0.063602 0.305844 O\n0.000000 0.201854 0.434250 O\n0.500000 0.350345 0.559754 O\n0.000000 0.713911 0.941755 O\n0.500000 0.556973 0.808425 O\n0.000000 0.481287 0.689035 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.168723547016267,
"density_atomic": 0.11111298093243699,
"volume": 287.99515350468204,
"volume_molar": 5.4198354768843835,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.11011779,
"energy_per_atom": -6.5034411809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.59211779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0012622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.427000Z",
"spacegroup": 6
}
]
}