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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=91",
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"results": [
{
"id": "mp-1187185",
"created_at": "2022-09-04T14:48:16.765805Z",
"structure_string": "Sr1 Mg1 Hg2\n1.0\n0.000000 3.757877 3.757877\n3.757877 0.000000 3.757877\n3.757877 3.757877 0.000000\nSr Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 8.027820727315781,
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"volume": 106.13476891289298,
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"formula_full": "Sr1 Mg1 Hg2",
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"spacegroup": 225
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{
"id": "mp-30719",
"created_at": "2022-09-04T14:41:56.264562Z",
"structure_string": "Mg8 Hg4\n1.0\n4.689699 0.000000 0.000000\n0.000000 6.179430 0.000000\n0.000000 0.000000 8.971725\nMg Hg\n8 4\ndirect\n0.250000 0.450095 0.209412 Mg\n0.750000 0.549905 0.790588 Mg\n0.250000 0.950095 0.290588 Mg\n0.750000 0.049905 0.709412 Mg\n0.750000 0.679474 0.443899 Mg\n0.250000 0.320526 0.556101 Mg\n0.750000 0.179474 0.056101 Mg\n0.250000 0.820526 0.943899 Mg\n0.250000 0.286055 0.879479 Hg\n0.750000 0.713945 0.120521 Hg\n0.250000 0.786055 0.620521 Hg\n0.750000 0.213945 0.379479 Hg\n",
"nsites": 12,
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"elements": [
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"density": 6.366310076100529,
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"volume": 259.9976001484258,
"volume_molar": 13.047851211300141,
"formula_full": "Mg8 Hg4",
"formula_reduced": "Mg2Hg",
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"updated_at": "2021-11-28T01:35:26.932000Z",
"spacegroup": 62
},
{
"id": "mp-1055956",
"created_at": "2022-09-04T14:47:29.168069Z",
"structure_string": "Mg1\n1.0\n1.527549 -2.645793 0.000000\n1.527549 2.645793 0.000000\n0.000000 0.000000 3.159751\nMg\n1\ndirect\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 1,
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"elements": [
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],
"chemical_system": "Mg",
"density": 1.5801956208360088,
"density_atomic": 0.03915309796461064,
"volume": 25.540763106507466,
"volume_molar": 15.381007054520284,
"formula_full": "Mg1",
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"formula_anonymous": "A",
"energy": -1.36376991,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0012598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.337000Z",
"spacegroup": 191
},
{
"id": "mp-1016293",
"created_at": "2022-09-04T14:39:35.811602Z",
"structure_string": "K1 Mg7\n1.0\n3.381618 -5.857134 0.000000\n3.381618 5.857134 0.000000\n0.000000 0.000000 5.394522\nK Mg\n1 7\ndirect\n0.000000 0.000000 0.000000 K\n0.004192 0.502096 0.000000 Mg\n0.497904 0.502096 0.000000 Mg\n0.497904 0.995808 0.000000 Mg\n0.174087 0.348174 0.500000 Mg\n0.174087 0.825913 0.500000 Mg\n0.651826 0.825913 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Mg"
],
"chemical_system": "K-Mg",
"density": 1.6258752928004254,
"density_atomic": 0.03743667905571063,
"volume": 213.69416844092828,
"volume_molar": 16.08620452428025,
"formula_full": "K1 Mg7",
"formula_reduced": "KMg7",
"formula_anonymous": "AB7",
"energy": -10.91256339,
"energy_per_atom": -1.36407042375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -10.91256339,
"band_gap": 0.0,
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"total_magnetization": 0.0007548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.093000Z",
"spacegroup": 187
},
{
"id": "mp-1400283",
"created_at": "2022-09-04T14:40:38.570145Z",
"structure_string": "Mg8 Si6\n1.0\n6.312750 0.000000 0.000000\n-0.952608 7.019309 0.000000\n-1.978519 -3.548901 6.432033\nMg Si\n8 6\ndirect\n0.782984 0.382488 0.458832 Mg\n0.916525 0.154756 0.154044 Mg\n0.030708 0.582434 0.786305 Mg\n0.571043 0.907079 0.458061 Mg\n0.267048 0.190818 0.540993 Mg\n0.225933 0.682789 0.173647 Mg\n0.563685 0.602523 0.943612 Mg\n0.333017 0.152007 0.948669 Mg\n0.688637 0.805971 0.198366 Si\n0.629688 0.403536 0.738670 Si\n0.674362 0.020279 0.845203 Si\n0.337240 0.308763 0.193942 Si\n0.253957 0.589332 0.555067 Si\n0.975167 0.967076 0.754650 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.11464890738741,
"density_atomic": 0.049120957081868026,
"volume": 285.01073333458737,
"volume_molar": 12.259819673226495,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -19.10039602,
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"updated_at": "2021-11-28T01:35:05.697000Z",
"spacegroup": 1
},
{
"id": "mp-1203399",
"created_at": "2022-09-04T14:43:09.741636Z",
"structure_string": "Sm3 Cd33\n1.0\n9.442542 0.000000 0.000000\n0.000000 9.442542 0.000000\n0.000000 0.000000 9.442542\nSm Cd\n3 33\ndirect\n0.500000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Cd\n0.155151 0.155151 0.844849 Cd\n0.155151 0.844849 0.155151 Cd\n0.844849 0.155151 0.155151 Cd\n0.844849 0.844849 0.844849 Cd\n0.844849 0.844849 0.155151 Cd\n0.844849 0.155151 0.844849 Cd\n0.155151 0.844849 0.844849 Cd\n0.155151 0.155151 0.155151 Cd\n0.000000 0.345168 0.654832 Cd\n0.345168 0.345168 0.000000 Cd\n0.345168 0.000000 0.654832 Cd\n0.000000 0.654832 0.345168 Cd\n0.345168 0.654832 0.000000 Cd\n0.345168 0.000000 0.345168 Cd\n0.000000 0.345168 0.345168 Cd\n0.654832 0.345168 0.000000 Cd\n0.654832 0.000000 0.345168 Cd\n0.000000 0.654832 0.654832 Cd\n0.654832 0.654832 0.000000 Cd\n0.654832 0.000000 0.654832 Cd\n0.500000 0.264940 0.735060 Cd\n0.264940 0.264940 0.500000 Cd\n0.264940 0.500000 0.735060 Cd\n0.500000 0.735060 0.264940 Cd\n0.264940 0.735060 0.500000 Cd\n0.264940 0.500000 0.264940 Cd\n0.500000 0.264940 0.264940 Cd\n0.735060 0.264940 0.500000 Cd\n0.735060 0.500000 0.264940 Cd\n0.500000 0.735060 0.735060 Cd\n0.735060 0.735060 0.500000 Cd\n0.735060 0.500000 0.735060 Cd\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.206212804518303,
"density_atomic": 0.04275980589458077,
"volume": 841.9121473271822,
"volume_molar": 14.083648496550415,
"formula_full": "Sm3 Cd33",
"formula_reduced": "SmCd11",
"formula_anonymous": "AB11",
"energy": -49.11950483999999,
"energy_per_atom": -1.3644306899999998,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:04.898000Z",
"spacegroup": 221
},
{
"id": "mp-867147",
"created_at": "2022-09-04T14:41:01.150603Z",
"structure_string": "Ba1 Na1 Hg2\n1.0\n0.000000 4.031907 4.031907\n4.031907 0.000000 4.031907\n4.031907 4.031907 0.000000\nBa Na Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Na",
"Hg"
],
"chemical_system": "Ba-Hg-Na",
"density": 7.112705795381677,
"density_atomic": 0.030513953306612072,
"volume": 131.08757032584302,
"volume_molar": 19.73569500971564,
"formula_full": "Ba1 Na1 Hg2",
"formula_reduced": "BaNaHg2",
"formula_anonymous": "ABC2",
"energy": -5.45950905,
"energy_per_atom": -1.3648772625,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.429000Z",
"spacegroup": 225
},
{
"id": "mp-1094741",
"created_at": "2022-09-04T14:43:10.856488Z",
"structure_string": "Mg1 Zn3\n1.0\n2.901596 0.000000 0.000000\n0.000000 4.675775 0.000000\n0.000000 0.000000 4.882362\nMg Zn\n1 3\ndirect\n0.000000 0.500000 0.335325 Mg\n0.000000 0.000000 0.996746 Zn\n0.500000 0.000000 0.503607 Zn\n0.500000 0.500000 0.830988 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
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"density": 5.5284092926694335,
"density_atomic": 0.060386445415364046,
"volume": 66.24003073017914,
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"formula_full": "Mg1 Zn3",
"formula_reduced": "MgZn3",
"formula_anonymous": "AB3",
"energy": -5.46233419,
"energy_per_atom": -1.3655835475,
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"updated_at": "2021-11-28T01:36:07.163000Z",
"spacegroup": 25
},
{
"id": "mp-1096041",
"created_at": "2022-09-04T14:47:01.207030Z",
"structure_string": "Y1 Cd2 Ag1\n1.0\n-6.037173 6.354821 8.972139\n6.037173 -6.354821 8.972139\n6.037173 6.354821 -8.972139\nY Cd Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.271530 0.271530 Cd\n0.000000 0.728470 0.728470 Cd\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"density": 0.5084552114643599,
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"volume": 1376.8699692014436,
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"formula_full": "Y1 Cd2 Ag1",
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"updated_at": "2021-11-28T01:37:49.404000Z",
"spacegroup": 71
},
{
"id": "mp-1094430",
"created_at": "2022-09-04T14:44:28.141223Z",
"structure_string": "Mg1 Zn3\n1.0\n-1.460979 2.423608 4.695450\n1.460979 -2.423608 4.695450\n1.460979 2.423608 -4.695450\nMg Zn\n1 3\ndirect\n0.336646 0.000000 0.336646 Mg\n0.830951 0.500000 0.330951 Zn\n0.248101 0.248567 0.999534 Zn\n0.750968 0.751433 0.999534 Zn\n",
"nsites": 4,
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"elements": [
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"density": 5.506519114635221,
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"formula_full": "Mg1 Zn3",
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"updated_at": "2021-11-28T01:36:37.050000Z",
"spacegroup": 44
},
{
"id": "mp-1028016",
"created_at": "2022-09-04T14:39:20.616937Z",
"structure_string": "Cs1 Mg14 Zn1\n1.0\n6.611488 0.065434 0.000000\n-3.249076 5.627564 0.000000\n0.000000 0.000000 10.763197\nCs Mg Zn\n1 14 1\ndirect\n0.161154 0.830577 0.125000 Cs\n0.160710 0.330355 0.625000 Mg\n0.166838 0.833418 0.625000 Mg\n0.657446 0.336940 0.125000 Mg\n0.666422 0.328401 0.625000 Mg\n0.657446 0.820505 0.125000 Mg\n0.666422 0.838020 0.625000 Mg\n0.339515 0.178653 0.395242 Mg\n0.339515 0.178653 0.854758 Mg\n0.339515 0.660863 0.395242 Mg\n0.339515 0.660863 0.854758 Mg\n0.838991 0.169496 0.367469 Mg\n0.838991 0.169496 0.882531 Mg\n0.820310 0.660156 0.394532 Mg\n0.820310 0.660156 0.855468 Mg\n0.186899 0.343449 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cs-Mg-Zn",
"density": 2.2205852355901308,
"density_atomic": 0.03972688573759503,
"volume": 402.74991867430987,
"volume_molar": 15.158854383345291,
"formula_full": "Cs1 Mg14 Zn1",
"formula_reduced": "CsMg14Zn",
"formula_anonymous": "ABC14",
"energy": -21.86898003,
"energy_per_atom": -1.366811251875,
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"updated_at": "2021-11-28T01:34:29.024000Z",
"spacegroup": 38
},
{
"id": "mp-1039309",
"created_at": "2022-09-04T14:39:45.455777Z",
"structure_string": "Mg4 Cd2\n1.0\n1.566977 -2.714084 0.000000\n1.566977 2.714084 0.000000\n0.000000 0.000000 15.938961\nMg Cd\n4 2\ndirect\n0.333333 0.666667 0.751555 Mg\n0.666667 0.333333 0.583574 Mg\n0.333333 0.666667 0.416426 Mg\n0.666667 0.333333 0.248445 Mg\n0.666667 0.333333 0.915454 Cd\n0.333333 0.666667 0.084546 Cd\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cd-Mg",
"density": 3.9444431596617107,
"density_atomic": 0.04425632421021639,
"volume": 135.5738441245178,
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"formula_full": "Mg4 Cd2",
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"formula_anonymous": "AB2",
"energy": -8.20337758,
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"updated_at": "2021-11-28T01:34:34.843000Z",
"spacegroup": 164
}
]
}