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{
"id": "mp-570122",
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"structure_string": "Cr3 Te4\n1.0\n4.028982 0.000000 0.000000\n-2.014491 3.488738 -0.041984\n0.000000 0.095212 12.641619\nCr Te\n3 4\ndirect\n0.000000 0.000000 0.500000 Cr\n0.998174 0.996347 0.244084 Cr\n0.001826 0.003653 0.755916 Cr\n0.663747 0.327494 0.134790 Te\n0.667968 0.335937 0.625284 Te\n0.336253 0.672506 0.865210 Te\n0.332032 0.664063 0.374716 Te\n",
"nsites": 7,
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"density": 6.226883200637462,
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"volume": 177.70749346348407,
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{
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"structure_string": "Cr3 Te4\n1.0\n2.007157 7.022288 0.000000\n-2.007157 7.022288 0.000000\n0.000000 3.303198 6.153016\nCr Te\n3 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.260703 0.260703 0.720193 Cr\n0.739297 0.739297 0.279807 Cr\n0.366119 0.366119 0.975283 Te\n0.633881 0.633881 0.024717 Te\n0.120574 0.120574 0.549545 Te\n0.879426 0.879426 0.450455 Te\n",
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"elements": [
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"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:38:15.612000Z",
"spacegroup": 12
},
{
"id": "mp-1247752",
"created_at": "2022-09-04T14:46:18.269108Z",
"structure_string": "Cr3 Sn1 S8\n1.0\n6.430363 -0.211147 3.362002\n1.945691 5.501567 3.358465\n-0.008158 -0.010520 6.738866\nCr Sn S\n3 1 8\ndirect\n0.500600 0.500134 0.500208 Cr\n0.500042 0.500633 0.998688 Cr\n0.500267 0.998845 0.500456 Cr\n0.000171 0.499937 0.500052 Sn\n0.722040 0.760638 0.760263 S\n0.278137 0.239791 0.742532 S\n0.278358 0.742460 0.239938 S\n0.716981 0.261044 0.260709 S\n0.721915 0.257315 0.760174 S\n0.281122 0.739672 0.739791 S\n0.278186 0.239336 0.239790 S\n0.722174 0.760200 0.257387 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-S-Sn",
"density": 3.6528523686677667,
"density_atomic": 0.04969254518653157,
"volume": 241.48491398368586,
"volume_molar": 12.118801195218738,
"formula_full": "Cr3 Sn1 S8",
"formula_reduced": "Cr3SnS8",
"formula_anonymous": "AB3C8",
"energy": -75.53133558,
"energy_per_atom": -6.294277965,
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"updated_at": "2021-11-28T01:37:28.287000Z",
"spacegroup": 166
},
{
"id": "mp-10376",
"created_at": "2022-09-04T14:41:26.213885Z",
"structure_string": "Cr3 Sn1 N1\n1.0\n3.936886 0.000000 0.000000\n0.000000 3.936886 0.000000\n0.000000 0.000000 3.936886\nCr Sn N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"Sn",
"N"
],
"chemical_system": "Cr-N-Sn",
"density": 7.856785298277307,
"density_atomic": 0.08194292964042096,
"volume": 61.01807711709627,
"volume_molar": 7.349188986073775,
"formula_full": "Cr3 Sn1 N1",
"formula_reduced": "Cr3SnN",
"formula_anonymous": "ABC3",
"energy": -42.19431941,
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"energy_uncorrected": -41.83331941,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:19.886000Z",
"spacegroup": 221
},
{
"id": "mp-771431",
"created_at": "2022-09-04T14:40:19.339427Z",
"structure_string": "Cr3 Sn3 Sb2 O16\n1.0\n6.180793 0.000000 0.000000\n-3.074471 -5.367904 0.000000\n-0.127368 0.070957 -9.321623\nCr Sn Sb O\n3 3 2 16\ndirect\n0.655757 0.828380 0.789579 Cr\n0.826693 0.169090 0.282803 Cr\n0.828555 0.658997 0.292109 Cr\n0.163945 0.335368 0.787717 Sn\n0.164596 0.829729 0.788058 Sn\n0.335344 0.168667 0.296601 Sn\n0.344312 0.673178 0.506390 Sb\n0.674944 0.338925 0.011649 Sb\n0.168359 0.345909 0.399730 O\n0.044812 0.523495 0.646064 O\n0.336422 0.668049 0.900601 O\n0.988185 0.994487 0.691792 O\n0.982626 0.999289 0.205229 O\n0.169874 0.827331 0.400141 O\n0.482545 0.528030 0.655956 O\n0.481955 0.954762 0.656473 O\n0.344098 0.171976 0.904774 O\n0.656471 0.830890 0.394171 O\n0.535929 0.050304 0.156954 O\n0.529164 0.476817 0.157155 O\n0.683671 0.330614 0.394394 O\n0.824699 0.170738 0.900077 O\n0.951482 0.468865 0.164681 O\n0.825564 0.655914 0.901183 O\n",
"nsites": 24,
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"elements": [
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"Sn",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Sn",
"density": 5.431624837162077,
"density_atomic": 0.0776016164892261,
"volume": 309.2719080578955,
"volume_molar": 7.760329014326769,
"formula_full": "Cr3 Sn3 Sb2 O16",
"formula_reduced": "Cr3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -176.12446147,
"energy_per_atom": -7.338519227916667,
"energy_above_hull": null,
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"energy_uncorrected": -159.13546147,
"band_gap": 0.4558,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.936000Z",
"spacegroup": 1
},
{
"id": "mp-755599",
"created_at": "2022-09-04T14:47:07.950713Z",
"structure_string": "Cr3 Sn3 Sb2 O16\n1.0\n3.083342 5.353893 0.000000\n-3.083342 5.353893 0.000000\n0.000000 0.154584 9.354953\nCr Sn Sb O\n3 3 2 16\ndirect\n0.827712 0.827712 0.213138 Cr\n0.168776 0.658381 0.715989 Cr\n0.658381 0.168776 0.715989 Cr\n0.335201 0.829312 0.211635 Sn\n0.829312 0.335201 0.211635 Sn\n0.167695 0.167695 0.703449 Sn\n0.672853 0.672853 0.494760 Sb\n0.338519 0.338519 0.988018 Sb\n0.343545 0.823962 0.600341 O\n0.522761 0.522761 0.353336 O\n0.671884 0.671884 0.099995 O\n0.992761 0.992761 0.308776 O\n0.988581 0.988581 0.793553 O\n0.823962 0.343545 0.600341 O\n0.532149 0.955686 0.342197 O\n0.955686 0.532149 0.342197 O\n0.172301 0.172301 0.094588 O\n0.830635 0.830635 0.606677 O\n0.049342 0.487508 0.842417 O\n0.487508 0.049342 0.842417 O\n0.344289 0.344289 0.606705 O\n0.166695 0.657851 0.100153 O\n0.476970 0.476970 0.834131 O\n0.657851 0.166695 0.100153 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Cr-O-Sb-Sn",
"density": 5.438852081293655,
"density_atomic": 0.07770487211607564,
"volume": 308.86094200308014,
"volume_molar": 7.7500169500364375,
"formula_full": "Cr3 Sn3 Sb2 O16",
"formula_reduced": "Cr3Sn3(SbO8)2",
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"energy": -175.94457417,
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"spacegroup": 8
},
{
"id": "mp-772926",
"created_at": "2022-09-04T14:46:34.908419Z",
"structure_string": "Cr3 Sn2 Sb3 O16\n1.0\n3.077543 5.301204 0.000000\n-3.077543 5.301204 0.000000\n0.000000 0.009735 9.477583\nCr Sn Sb O\n3 2 3 16\ndirect\n0.337892 0.832058 0.789621 Cr\n0.832058 0.337892 0.789621 Cr\n0.170903 0.170903 0.288584 Cr\n0.656352 0.656352 0.520555 Sn\n0.325353 0.325353 0.993843 Sn\n0.833904 0.833904 0.787708 Sb\n0.665530 0.170063 0.285996 Sb\n0.170063 0.665530 0.285996 Sb\n0.327591 0.831990 0.393629 O\n0.518541 0.518541 0.670357 O\n0.671423 0.671423 0.894452 O\n0.998894 0.998894 0.690811 O\n0.001108 0.001108 0.185329 O\n0.831990 0.327591 0.393629 O\n0.521417 0.961938 0.661481 O\n0.961938 0.521417 0.661481 O\n0.159639 0.159639 0.897848 O\n0.834903 0.834903 0.394916 O\n0.046131 0.480650 0.167327 O\n0.480650 0.046131 0.167327 O\n0.336663 0.336663 0.399452 O\n0.160455 0.673174 0.901339 O\n0.483010 0.483010 0.161626 O\n0.673174 0.160455 0.901339 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.448430337715463,
"density_atomic": 0.07760773397793576,
"volume": 309.2475294643097,
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"formula_full": "Cr3 Sn2 Sb3 O16",
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"energy": -176.38843806,
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{
"id": "mp-505629",
"created_at": "2022-09-04T14:44:10.076725Z",
"structure_string": "Cr12 Si4 Ni8\n1.0\n0.000000 5.188652 5.188652\n5.188652 0.000000 5.188652\n5.188652 5.188652 0.000000\nCr Si Ni\n12 4 8\ndirect\n0.922274 0.922274 0.577726 Cr\n0.672274 0.327726 0.327726 Cr\n0.327726 0.672274 0.672274 Cr\n0.672274 0.672274 0.327726 Cr\n0.672274 0.327726 0.672274 Cr\n0.327726 0.672274 0.327726 Cr\n0.577726 0.922274 0.577726 Cr\n0.577726 0.922274 0.922274 Cr\n0.922274 0.577726 0.577726 Cr\n0.922274 0.577726 0.922274 Cr\n0.327726 0.327726 0.672274 Cr\n0.577726 0.577726 0.922274 Cr\n0.125000 0.625000 0.125000 Si\n0.125000 0.125000 0.625000 Si\n0.625000 0.125000 0.125000 Si\n0.125000 0.125000 0.125000 Si\n0.914912 0.255265 0.914912 Ni\n0.335088 0.335088 0.994735 Ni\n0.994735 0.335088 0.335088 Ni\n0.335088 0.335088 0.335088 Ni\n0.255265 0.914912 0.914912 Ni\n0.914912 0.914912 0.914912 Ni\n0.914912 0.914912 0.255265 Ni\n0.335088 0.994735 0.335088 Ni\n",
"nsites": 24,
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"elements": [
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"density": 7.167142196378423,
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"volume": 279.3789154029197,
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"formula_full": "Cr12 Si4 Ni8",
"formula_reduced": "Cr3SiNi2",
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"energy": -185.0520952,
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{
"id": "mp-1245397",
"created_at": "2022-09-04T14:42:54.599862Z",
"structure_string": "Cr6 Si12 N22\n1.0\n9.804347 0.000000 0.000000\n0.000000 9.804347 0.000000\n0.000000 0.000000 4.807737\nCr Si N\n6 12 22\ndirect\n0.289214 0.789214 0.937679 Cr\n0.710786 0.210786 0.937679 Cr\n0.210786 0.289214 0.937679 Cr\n0.789214 0.710786 0.937679 Cr\n0.500000 0.500000 0.919911 Cr\n0.000000 0.000000 0.919911 Cr\n0.417230 0.296414 0.529571 Si\n0.582770 0.703586 0.529571 Si\n0.082770 0.796414 0.529571 Si\n0.917230 0.203586 0.529571 Si\n0.296414 0.582770 0.529571 Si\n0.703586 0.417230 0.529571 Si\n0.796414 0.917230 0.529571 Si\n0.203586 0.082770 0.529571 Si\n0.882749 0.382749 0.057516 Si\n0.117251 0.617251 0.057516 Si\n0.617251 0.882749 0.057516 Si\n0.382749 0.117251 0.057516 Si\n0.320342 0.425152 0.679261 N\n0.679658 0.574847 0.679261 N\n0.179658 0.925153 0.679261 N\n0.820342 0.074847 0.679261 N\n0.425152 0.679658 0.679261 N\n0.574847 0.320342 0.679261 N\n0.925153 0.820342 0.679261 N\n0.074847 0.179658 0.679261 N\n0.404751 0.286129 0.175952 N\n0.595249 0.713871 0.175952 N\n0.095249 0.786129 0.175952 N\n0.904751 0.213871 0.175952 N\n0.286129 0.595249 0.175952 N\n0.713871 0.404751 0.175952 N\n0.786129 0.904751 0.175952 N\n0.213871 0.095249 0.175952 N\n0.841700 0.341700 0.706066 N\n0.158300 0.658300 0.706066 N\n0.658300 0.841700 0.706066 N\n0.341700 0.158300 0.706066 N\n0.500000 0.000000 0.106968 N\n0.000000 0.500000 0.106968 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cr-N-Si",
"density": 3.4391494737083317,
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"volume": 462.14477729064913,
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"formula_full": "Cr6 Si12 N22",
"formula_reduced": "Cr3Si6N11",
"formula_anonymous": "A3B6C11",
"energy": -335.4915312,
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"spacegroup": 100
},
{
"id": "mp-1105936",
"created_at": "2022-09-04T14:44:49.856006Z",
"structure_string": "Cr6 Si10\n1.0\n0.000000 0.000000 -4.709704\n-4.635712 -4.635712 -2.354852\n-4.635712 4.635712 -2.354852\nCr Si\n6 10\ndirect\n0.672766 0.154469 0.500000 Cr\n0.327234 0.845531 0.500000 Cr\n0.827234 0.500000 0.845531 Cr\n0.172766 0.500000 0.154469 Cr\n0.250000 0.000000 0.000000 Cr\n0.750000 0.000000 0.000000 Cr\n0.234747 0.695504 0.835003 Si\n0.765253 0.304496 0.164997 Si\n0.265253 0.164997 0.304496 Si\n0.734747 0.835003 0.695504 Si\n0.069749 0.164997 0.695504 Si\n0.930251 0.835003 0.304496 Si\n0.569749 0.695504 0.164997 Si\n0.430251 0.304496 0.835003 Si\n0.750000 0.500000 0.500000 Si\n0.250000 0.500000 0.500000 Si\n",
"nsites": 16,
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"elements": [
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"density": 4.863220261882954,
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"volume": 202.42143655937028,
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"formula_full": "Cr6 Si10",
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"energy": -108.90012038,
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{
"id": "mp-1226647",
"created_at": "2022-09-04T14:40:36.515819Z",
"structure_string": "Cr3 Si3 Pb10 Cl2 O24\n1.0\n7.457794 0.000000 0.000000\n0.000000 10.314984 0.000000\n0.000000 5.156192 8.984321\nCr Si Pb Cl O\n3 3 10 2 24\ndirect\n0.000000 0.593355 0.029884 Cr\n0.500000 0.623045 0.404359 Cr\n0.500000 0.966565 0.620932 Cr\n0.000000 0.384938 0.584369 Si\n0.000000 0.024058 0.380845 Si\n0.500000 0.409474 0.971684 Si\n0.244861 0.311514 0.340125 Pb\n0.763121 0.644318 0.674392 Pb\n0.236879 0.644318 0.674392 Pb\n0.755139 0.311514 0.340125 Pb\n0.500000 0.254550 0.775711 Pb\n0.500000 0.038774 0.234283 Pb\n0.500000 0.748790 0.988078 Pb\n0.000000 0.743516 0.269545 Pb\n0.000000 0.048079 0.731385 Pb\n0.000000 0.229023 0.020801 Pb\n0.745942 0.995802 0.005599 Cl\n0.254058 0.995802 0.005599 Cl\n0.000000 0.486173 0.399503 O\n0.000000 0.115726 0.477241 O\n0.000000 0.404769 0.121247 O\n0.500000 0.523499 0.592904 O\n0.500000 0.882140 0.518684 O\n0.500000 0.594661 0.892473 O\n0.823004 0.272510 0.635901 O\n0.822164 0.094853 0.269633 O\n0.820078 0.646354 0.086032 O\n0.319787 0.731929 0.355812 O\n0.321767 0.909052 0.732080 O\n0.321937 0.365241 0.904440 O\n0.680213 0.731929 0.355812 O\n0.678233 0.909052 0.732080 O\n0.678063 0.365241 0.904440 O\n0.176996 0.272510 0.635901 O\n0.177836 0.094853 0.269633 O\n0.179922 0.646354 0.086032 O\n0.000000 0.496763 0.657299 O\n0.000000 0.840526 0.483216 O\n0.000000 0.660002 0.845682 O\n0.500000 0.515088 0.327597 O\n0.500000 0.153378 0.507766 O\n0.500000 0.319962 0.156482 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Cr",
"Si",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Pb-Si",
"density": 6.648374309262048,
"density_atomic": 0.06076941957158152,
"volume": 691.1370932303764,
"volume_molar": 9.909821094977548,
"formula_full": "Cr3 Si3 Pb10 Cl2 O24",
"formula_reduced": "Cr3Si3Pb10(ClO12)2",
"formula_anonymous": "A2B3C3D10E24",
"energy": -288.61823255,
"energy_per_atom": -6.871862679761906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.90523255,
"band_gap": 1.4457,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.331000Z",
"spacegroup": 6
},
{
"id": "mp-1226248",
"created_at": "2022-09-04T14:40:07.513423Z",
"structure_string": "Cr3 Si2 Mo3\n1.0\n0.003861 4.743116 0.003861\n-0.003861 0.003861 4.743116\n4.743116 0.003861 -0.003861\nCr Si Mo\n3 2 3\ndirect\n0.501366 0.750000 0.001366 Cr\n0.250000 0.001366 0.498634 Cr\n0.998634 0.498634 0.750000 Cr\n0.491825 0.508175 0.508175 Si\n0.008175 0.991825 0.991825 Si\n0.499907 0.250000 0.999907 Mo\n0.750000 0.999907 0.500093 Mo\n0.000093 0.500093 0.250000 Mo\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Si",
"Mo"
],
"chemical_system": "Cr-Mo-Si",
"density": 7.780558047087341,
"density_atomic": 0.07497208907185235,
"volume": 106.70637698694638,
"volume_molar": 8.032510277562698,
"formula_full": "Cr3 Si2 Mo3",
"formula_reduced": "Cr3Si2Mo3",
"formula_anonymous": "A2B3C3",
"energy": -74.6255238,
"energy_per_atom": -9.328190475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.6255238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.328000Z",
"spacegroup": 155
}
]
}