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{
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{
"id": "mp-1210339",
"created_at": "2022-09-04T14:39:16.208861Z",
"structure_string": "Ni4 C16\n1.0\n4.893026 0.000000 0.000000\n0.000000 4.893026 0.000000\n0.000000 0.000000 15.641452\nNi C\n4 16\ndirect\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.000000 0.370213 0.250194 C\n0.000000 0.629787 0.749806 C\n0.000000 0.629787 0.250194 C\n0.629787 0.000000 0.750194 C\n0.000000 0.370213 0.749806 C\n0.370213 0.000000 0.249806 C\n0.370213 0.000000 0.750194 C\n0.629787 0.000000 0.249806 C\n0.370027 0.500000 0.500000 C\n0.629973 0.500000 0.500000 C\n0.500000 0.370027 0.000000 C\n0.500000 0.629973 0.000000 C\n0.129422 0.000000 0.000000 C\n0.870578 0.000000 0.000000 C\n0.000000 0.129422 0.500000 C\n0.000000 0.870578 0.500000 C\n",
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"elements": [
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"density": 1.8931660716798682,
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"formula_full": "Ni4 C16",
"formula_reduced": "NiC4",
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"updated_at": "2021-11-28T01:34:34.513000Z",
"spacegroup": 131
},
{
"id": "mp-757086",
"created_at": "2022-09-04T14:39:13.274982Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n2.560945 4.450725 -0.000031\n0.000040 -0.000095 10.213588\n2.574360 -4.443418 0.000051\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147900 0.749999 0.500002 Li\n0.352078 0.250000 0.499995 Li\n0.647941 0.750001 0.499996 Li\n0.852043 0.250001 0.499992 Li\n0.000027 0.999998 0.000036 Ti\n0.499991 0.499997 0.999959 Ti\n0.663855 0.000002 0.327793 Cr\n0.836068 0.499988 0.672220 Cr\n0.163914 0.499976 0.327771 Cr\n0.336140 0.000020 0.672246 Cr\n0.177944 0.598911 0.999947 O\n0.322063 0.098922 0.000040 O\n0.677994 0.901092 0.000054 O\n0.822014 0.401083 0.999953 O\n0.006578 0.106469 0.336496 O\n0.993469 0.893536 0.663581 O\n0.170078 0.393534 0.663505 O\n0.493443 0.606458 0.663498 O\n0.329943 0.893542 0.336500 O\n0.506520 0.393537 0.336416 O\n0.829890 0.606465 0.336417 O\n0.670105 0.106468 0.663583 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.7267099000364907,
"density_atomic": 0.09431984077643839,
"volume": 233.24890944361857,
"volume_molar": 6.384808021754384,
"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
"formula_anonymous": "AB2C2D6",
"energy": -179.28238794,
"energy_per_atom": -8.149199451818182,
"energy_above_hull": null,
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"energy_uncorrected": -163.04238794,
"band_gap": 2.0191,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.508000Z",
"spacegroup": 64
},
{
"id": "mp-1186204",
"created_at": "2022-09-04T14:39:44.568498Z",
"structure_string": "Na2 Yb6\n1.0\n3.845992 -6.661454 0.000000\n3.845992 6.661454 0.000000\n0.000000 0.000000 6.301992\nNa Yb\n2 6\ndirect\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.669153 0.834576 0.250000 Yb\n0.165424 0.834576 0.250000 Yb\n0.834576 0.669153 0.750000 Yb\n0.330847 0.165424 0.750000 Yb\n0.834576 0.165424 0.750000 Yb\n0.165424 0.330847 0.250000 Yb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Na",
"Yb"
],
"chemical_system": "Na-Yb",
"density": 5.575464742910444,
"density_atomic": 0.0247744906279193,
"volume": 322.9127944606256,
"volume_molar": 24.307828768085447,
"formula_full": "Na2 Yb6",
"formula_reduced": "NaYb3",
"formula_anonymous": "AB3",
"energy": -11.30768116,
"energy_per_atom": -1.413460145,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -11.30768116,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.506000Z",
"spacegroup": 194
},
{
"id": "mp-1208351",
"created_at": "2022-09-04T14:39:31.168551Z",
"structure_string": "Tb4 B28 Mo12\n1.0\n0.000000 -3.112917 0.000000\n-11.028294 0.000000 0.000000\n0.000000 0.000000 -12.936062\nTb B Mo\n4 28 12\ndirect\n0.750000 0.550978 0.308161 Tb\n0.250000 0.449022 0.691839 Tb\n0.250000 0.949022 0.808161 Tb\n0.750000 0.050978 0.191839 Tb\n0.750000 0.750731 0.173463 B\n0.250000 0.249269 0.826537 B\n0.250000 0.749269 0.673463 B\n0.750000 0.250731 0.326537 B\n0.750000 0.932090 0.384021 B\n0.250000 0.067910 0.615979 B\n0.250000 0.567910 0.884021 B\n0.750000 0.432090 0.115979 B\n0.750000 0.989548 0.637176 B\n0.250000 0.010452 0.362824 B\n0.250000 0.510452 0.137176 B\n0.750000 0.489548 0.862824 B\n0.750000 0.769770 0.418177 B\n0.250000 0.230230 0.581823 B\n0.250000 0.730230 0.918177 B\n0.750000 0.269770 0.081823 B\n0.750000 0.962620 0.982170 B\n0.250000 0.037380 0.017830 B\n0.250000 0.537380 0.482169 B\n0.750000 0.462620 0.517830 B\n0.750000 0.812830 0.933585 B\n0.250000 0.187170 0.066415 B\n0.250000 0.687170 0.433585 B\n0.750000 0.312830 0.566415 B\n0.750000 0.833680 0.666895 B\n0.250000 0.166320 0.333105 B\n0.250000 0.666320 0.166895 B\n0.750000 0.333680 0.833105 B\n0.750000 0.117732 0.473051 Mo\n0.250000 0.882268 0.526949 Mo\n0.250000 0.382268 0.973051 Mo\n0.750000 0.617732 0.026949 Mo\n0.750000 0.659780 0.563678 Mo\n0.250000 0.340220 0.436322 Mo\n0.250000 0.840220 0.063678 Mo\n0.750000 0.159780 0.936322 Mo\n0.750000 0.684857 0.798354 Mo\n0.250000 0.315143 0.201646 Mo\n0.250000 0.815143 0.298354 Mo\n0.750000 0.184857 0.701646 Mo\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Tb",
"B",
"Mo"
],
"chemical_system": "B-Mo-Tb",
"density": 7.813630542350427,
"density_atomic": 0.0990774251672494,
"volume": 444.0971283390239,
"volume_molar": 6.0782168590213335,
"formula_full": "Tb4 B28 Mo12",
"formula_reduced": "TbB7Mo3",
"formula_anonymous": "AB3C7",
"energy": -360.20559392,
"energy_per_atom": -8.18649077090909,
"energy_above_hull": null,
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"energy_uncorrected": -360.20559392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.505000Z",
"spacegroup": 62
},
{
"id": "mp-20553",
"created_at": "2022-09-04T14:39:18.570457Z",
"structure_string": "Gd2 Mn2 Si2\n1.0\n3.946407 0.000000 0.000000\n0.000000 3.946407 0.000000\n0.000000 0.000000 7.210122\nGd Mn Si\n2 2 2\ndirect\n0.000000 0.500000 0.333921 Gd\n0.500000 0.000000 0.666079 Gd\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.800887 Si\n0.500000 0.000000 0.199113 Si\n",
"nsites": 6,
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"elements": [
"Gd",
"Mn",
"Si"
],
"chemical_system": "Gd-Mn-Si",
"density": 7.106220681345018,
"density_atomic": 0.05343242581633995,
"volume": 112.29136443521088,
"volume_molar": 11.270573379354962,
"formula_full": "Gd2 Mn2 Si2",
"formula_reduced": "GdMnSi",
"formula_anonymous": "ABC",
"energy": -60.64354895999999,
"energy_per_atom": -10.107258159999999,
"energy_above_hull": null,
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"energy_uncorrected": -60.78554896,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.6027004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.502000Z",
"spacegroup": 129
},
{
"id": "mp-983607",
"created_at": "2022-09-04T14:39:26.200046Z",
"structure_string": "V6 Cd2\n1.0\n2.827841 -4.897964 0.000000\n2.827841 4.897964 0.000000\n0.000000 0.000000 4.485406\nV Cd\n6 2\ndirect\n0.151000 0.302000 0.250000 V\n0.698000 0.849000 0.250000 V\n0.151000 0.849000 0.250000 V\n0.849000 0.698000 0.750000 V\n0.302000 0.151000 0.750000 V\n0.849000 0.151000 0.750000 V\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Cd"
],
"chemical_system": "Cd-V",
"density": 7.089382570787456,
"density_atomic": 0.064385438235118,
"volume": 124.25169757773784,
"volume_molar": 9.353265156026104,
"formula_full": "V6 Cd2",
"formula_reduced": "V3Cd",
"formula_anonymous": "AB3",
"energy": -53.68694816,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.501000Z",
"spacegroup": 194
},
{
"id": "mp-1174939",
"created_at": "2022-09-04T14:39:45.065957Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.864337 0.000000 0.000000\n1.450896 6.332808 0.000000\n2.859232 1.457921 5.722343\nLi Mn Co O\n7 2 3 12\ndirect\n0.583259 0.329931 0.168459 Li\n0.743544 0.010618 0.503826 Li\n0.928123 0.658926 0.830462 Li\n0.085889 0.335177 0.160943 Li\n0.248918 0.008580 0.499608 Li\n0.412736 0.659050 0.831015 Li\n0.332092 0.334666 0.669021 Li\n0.005787 0.001407 0.995974 Mn\n0.162337 0.667010 0.338020 Mn\n0.501320 0.002660 0.995365 Co\n0.657869 0.650749 0.345274 Co\n0.834571 0.331386 0.672781 Co\n0.891992 0.001927 0.760201 O\n0.040880 0.681997 0.094670 O\n0.191498 0.356411 0.416977 O\n0.359513 0.998880 0.781526 O\n0.511382 0.684401 0.101925 O\n0.712415 0.349859 0.415028 O\n0.289639 0.674566 0.559081 O\n0.482221 0.312822 0.908829 O\n0.645968 0.985744 0.220777 O\n0.810152 0.664566 0.568322 O\n0.957090 0.312389 0.918462 O\n0.110805 0.986278 0.243454 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.119846820200953,
"density_atomic": 0.11293332501992495,
"volume": 212.51477361324174,
"volume_molar": 5.3324745011603145,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.89448632,
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"updated_at": "2021-11-28T01:34:34.499000Z",
"spacegroup": 1
},
{
"id": "mp-569703",
"created_at": "2022-09-04T14:39:10.705579Z",
"structure_string": "Ce20 Mg19 Zn81\n1.0\n12.774257 0.000000 7.375220\n4.258085 12.043685 7.375220\n0.000000 0.000000 14.750441\nCe Mg Zn\n20 19 81\ndirect\n0.153485 0.153485 0.153485 Ce\n0.398032 0.398032 0.805904 Ce\n0.966554 0.966554 0.533446 Ce\n0.171960 0.171960 0.828040 Ce\n0.398032 0.398032 0.398032 Ce\n0.966554 0.533446 0.533446 Ce\n0.805904 0.398032 0.398032 Ce\n0.966554 0.533446 0.966554 Ce\n0.153485 0.153485 0.539545 Ce\n0.153485 0.539545 0.153485 Ce\n0.539545 0.153485 0.153485 Ce\n0.828040 0.171960 0.828040 Ce\n0.398032 0.805904 0.398032 Ce\n0.171960 0.828040 0.171960 Ce\n0.533446 0.966554 0.533446 Ce\n0.828040 0.171960 0.171960 Ce\n0.533446 0.966554 0.966554 Ce\n0.171960 0.828040 0.828040 Ce\n0.533446 0.533446 0.966554 Ce\n0.828040 0.828040 0.171960 Ce\n0.773669 0.440488 0.773669 Mg\n0.440488 0.773669 0.773669 Mg\n0.012173 0.440488 0.773669 Mg\n0.773669 0.012173 0.773669 Mg\n0.773669 0.773669 0.440488 Mg\n0.773669 0.012173 0.440488 Mg\n0.012173 0.773669 0.440488 Mg\n0.440488 0.012173 0.773669 Mg\n0.667849 0.332151 0.332151 Mg\n0.332151 0.332151 0.667849 Mg\n0.332151 0.667849 0.667849 Mg\n0.440488 0.773669 0.012173 Mg\n0.667849 0.332151 0.667849 Mg\n0.773669 0.773669 0.012173 Mg\n0.667849 0.667849 0.332151 Mg\n0.773669 0.440488 0.012173 Mg\n0.250000 0.250000 0.250000 Mg\n0.332151 0.667849 0.332151 Mg\n0.012173 0.773669 0.773669 Mg\n0.201928 0.383677 0.383677 Zn\n0.587125 0.886681 0.349141 Zn\n0.886681 0.349141 0.177053 Zn\n0.239290 0.920237 0.920237 Zn\n0.383677 0.383677 0.201928 Zn\n0.672544 0.672544 0.672544 Zn\n0.177053 0.349141 0.886681 Zn\n0.886681 0.177053 0.587125 Zn\n0.360984 0.546339 0.546339 Zn\n0.587125 0.886681 0.177053 Zn\n0.797125 0.797125 0.797125 Zn\n0.672544 0.672544 0.982368 Zn\n0.547685 0.732244 0.172386 Zn\n0.547685 0.547685 0.172386 Zn\n0.172386 0.547685 0.732244 Zn\n0.383677 0.201928 0.030719 Zn\n0.071438 0.785687 0.071438 Zn\n0.546339 0.546339 0.546339 Zn\n0.785687 0.071438 0.071438 Zn\n0.383677 0.201928 0.383677 Zn\n0.177053 0.349141 0.587125 Zn\n0.349141 0.587125 0.177053 Zn\n0.071438 0.071438 0.785687 Zn\n0.349141 0.886681 0.587125 Zn\n0.000692 0.704666 0.000692 Zn\n0.608625 0.797125 0.797125 Zn\n0.177053 0.587125 0.349141 Zn\n0.172386 0.732244 0.547685 Zn\n0.177053 0.886681 0.587125 Zn\n0.547685 0.547685 0.732244 Zn\n0.732244 0.547685 0.547685 Zn\n0.704666 0.293950 0.000692 Zn\n0.383677 0.383677 0.030719 Zn\n0.293950 0.704666 0.000692 Zn\n0.732244 0.547685 0.172386 Zn\n0.886681 0.177053 0.349141 Zn\n0.000000 0.000000 0.000000 Zn\n0.349141 0.587125 0.886681 Zn\n0.982368 0.672544 0.672544 Zn\n0.177053 0.587125 0.886681 Zn\n0.547685 0.172386 0.547685 Zn\n0.172386 0.547685 0.547685 Zn\n0.177053 0.886681 0.349141 Zn\n0.293950 0.000692 0.704666 Zn\n0.704666 0.000692 0.293950 Zn\n0.000692 0.000692 0.704666 Zn\n0.071438 0.071438 0.071438 Zn\n0.030719 0.201928 0.383677 Zn\n0.886681 0.349141 0.587125 Zn\n0.547685 0.172386 0.732244 Zn\n0.383677 0.030719 0.383677 Zn\n0.349141 0.177053 0.587125 Zn\n0.293950 0.000692 0.000692 Zn\n0.587125 0.349141 0.886681 Zn\n0.000692 0.000692 0.293950 Zn\n0.349141 0.886681 0.177053 Zn\n0.030719 0.383677 0.201928 Zn\n0.000692 0.704666 0.293950 Zn\n0.587125 0.177053 0.349141 Zn\n0.546339 0.360984 0.546339 Zn\n0.383677 0.030719 0.201928 Zn\n0.587125 0.349141 0.177053 Zn\n0.797125 0.797125 0.608625 Zn\n0.920237 0.239290 0.920237 Zn\n0.886681 0.587125 0.349141 Zn\n0.547685 0.732244 0.547685 Zn\n0.546339 0.546339 0.360984 Zn\n0.000692 0.293950 0.704666 Zn\n0.920237 0.920237 0.239290 Zn\n0.797125 0.608625 0.797125 Zn\n0.886681 0.587125 0.177053 Zn\n0.000692 0.293950 0.000692 Zn\n0.587125 0.177053 0.886681 Zn\n0.201928 0.030719 0.383677 Zn\n0.704666 0.000692 0.000692 Zn\n0.672544 0.982368 0.672544 Zn\n0.732244 0.172386 0.547685 Zn\n0.030719 0.383677 0.383677 Zn\n0.920237 0.920237 0.920237 Zn\n0.349141 0.177053 0.886681 Zn\n0.201928 0.383677 0.030719 Zn\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Zn"
],
"chemical_system": "Ce-Mg-Zn",
"density": 6.265224753291921,
"density_atomic": 0.05287875286487831,
"volume": 2269.3424768666046,
"volume_molar": 11.388583190281448,
"formula_full": "Ce20 Mg19 Zn81",
"formula_reduced": "Ce20Mg19Zn81",
"formula_anonymous": "A19B20C81",
"energy": -282.83031349,
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"updated_at": "2021-11-28T01:34:34.497000Z",
"spacegroup": 216
},
{
"id": "mp-998569",
"created_at": "2022-09-04T14:39:23.593308Z",
"structure_string": "In2 Ge2 Cl6\n1.0\n6.759784 -3.944644 0.000000\n6.759784 3.944644 0.000000\n4.457903 0.000000 6.432884\nIn Ge Cl\n2 2 6\ndirect\n0.710151 0.710151 0.710151 In\n0.210151 0.210151 0.210151 In\n0.013147 0.013147 0.013147 Ge\n0.513147 0.513147 0.513147 Ge\n0.806805 0.132369 0.309029 Cl\n0.132369 0.309029 0.806805 Cl\n0.309029 0.806805 0.132369 Cl\n0.809029 0.632369 0.306805 Cl\n0.306805 0.809029 0.632369 Cl\n0.632369 0.306805 0.809029 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ge",
"Cl"
],
"chemical_system": "Cl-Ge-In",
"density": 2.844327916870299,
"density_atomic": 0.029148999358290906,
"volume": 343.0649497460598,
"volume_molar": 20.659854171930984,
"formula_full": "In2 Ge2 Cl6",
"formula_reduced": "InGeCl3",
"formula_anonymous": "ABC3",
"energy": -37.72215689,
"energy_per_atom": -3.7722156890000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.03815689,
"band_gap": 3.2685,
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"total_magnetization": 0.0006271,
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"updated_at": "2021-11-28T01:34:34.495000Z",
"spacegroup": 161
},
{
"id": "mp-1209743",
"created_at": "2022-09-04T14:39:40.447430Z",
"structure_string": "Pr6 Ru2 Br6\n1.0\n4.253196 0.000000 0.000000\n0.000000 9.116872 0.000000\n0.000000 0.621883 12.242796\nPr Ru Br\n6 2 6\ndirect\n0.250000 0.319677 0.378700 Pr\n0.750000 0.680323 0.621300 Pr\n0.250000 0.897685 0.387053 Pr\n0.750000 0.102315 0.612947 Pr\n0.250000 0.879769 0.839481 Pr\n0.750000 0.120231 0.160519 Pr\n0.250000 0.887521 0.622752 Ru\n0.750000 0.112479 0.377248 Ru\n0.250000 0.394292 0.626631 Br\n0.750000 0.605708 0.373369 Br\n0.250000 0.885983 0.115015 Br\n0.750000 0.114017 0.884985 Br\n0.250000 0.353821 0.125806 Br\n0.750000 0.646179 0.874194 Br\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Br-Pr-Ru",
"density": 5.341325972319945,
"density_atomic": 0.029490773835885893,
"volume": 474.724741978933,
"volume_molar": 20.42042298894154,
"formula_full": "Pr6 Ru2 Br6",
"formula_reduced": "Pr3RuBr3",
"formula_anonymous": "AB3C3",
"energy": -77.82743092,
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"band_gap": 0.1713,
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"total_magnetization": 1.04e-05,
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"updated_at": "2021-11-28T01:34:34.495000Z",
"spacegroup": 11
},
{
"id": "mp-998324",
"created_at": "2022-09-04T14:39:37.032887Z",
"structure_string": "Rb2 Ca2 Cl6\n1.0\n6.591781 -3.823109 0.000000\n6.591781 3.823109 0.000000\n4.374451 0.000000 6.239545\nRb Ca Cl\n2 2 6\ndirect\n0.268989 0.268989 0.268989 Rb\n0.768989 0.768989 0.768989 Rb\n0.005002 0.005002 0.005002 Ca\n0.505002 0.505002 0.505002 Ca\n0.820609 0.246400 0.687500 Cl\n0.687500 0.820609 0.246400 Cl\n0.246400 0.687500 0.820609 Cl\n0.320609 0.187500 0.746400 Cl\n0.187500 0.746400 0.320609 Cl\n0.746400 0.320609 0.187500 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ca",
"Cl"
],
"chemical_system": "Ca-Cl-Rb",
"density": 2.4489869082935223,
"density_atomic": 0.03179784093782761,
"volume": 314.48676089525685,
"volume_molar": 18.938835412677,
"formula_full": "Rb2 Ca2 Cl6",
"formula_reduced": "RbCaCl3",
"formula_anonymous": "ABC3",
"energy": -43.19587392,
"energy_per_atom": -4.319587392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -39.51187392,
"band_gap": 5.3844,
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"updated_at": "2021-11-28T01:34:34.494000Z",
"spacegroup": 161
},
{
"id": "mp-1216662",
"created_at": "2022-09-04T14:39:20.871408Z",
"structure_string": "U2 As1 Se1\n1.0\n4.076537 0.000000 0.000000\n0.000000 4.076537 0.000000\n0.000000 0.000000 5.751611\nU As Se\n2 1 1\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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],
"chemical_system": "As-Se-U",
"density": 10.94398782209426,
"density_atomic": 0.0418492528460297,
"volume": 95.58115684207456,
"volume_molar": 14.390079512665254,
"formula_full": "U2 As1 Se1",
"formula_reduced": "U2AsSe",
"formula_anonymous": "ABC2",
"energy": -34.68590603,
"energy_per_atom": -8.6714765075,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:34.494000Z",
"spacegroup": 123
}
]
}