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{
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"results": [
{
"id": "mp-29459",
"created_at": "2022-09-04T14:47:08.638292Z",
"structure_string": "Rb6 Mo4 Br18\n1.0\n3.856053 -6.678881 0.000000\n3.856053 6.678881 0.000000\n0.000000 0.000000 18.799706\nRb Mo Br\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.063259 Rb\n0.666667 0.333333 0.563259 Rb\n0.333333 0.666667 0.436741 Rb\n0.666667 0.333333 0.936741 Rb\n0.333333 0.666667 0.826004 Mo\n0.666667 0.333333 0.326004 Mo\n0.666667 0.333333 0.173996 Mo\n0.333333 0.666667 0.673996 Mo\n0.824410 0.175590 0.405531 Br\n0.824410 0.648819 0.405531 Br\n0.351181 0.175590 0.405531 Br\n0.648819 0.824410 0.905531 Br\n0.175590 0.351181 0.594469 Br\n0.175590 0.824410 0.905531 Br\n0.175590 0.351181 0.905531 Br\n0.824410 0.175590 0.094469 Br\n0.351181 0.175590 0.094469 Br\n0.648819 0.824410 0.594469 Br\n0.501716 0.003432 0.250000 Br\n0.498284 0.501716 0.750000 Br\n0.003432 0.501716 0.750000 Br\n0.996568 0.498284 0.250000 Br\n0.501716 0.498284 0.250000 Br\n0.498284 0.996568 0.750000 Br\n0.824410 0.648819 0.094469 Br\n0.175590 0.824410 0.594469 Br\n",
"nsites": 28,
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"volume": 968.3397353656162,
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"formula_full": "Rb6 Mo4 Br18",
"formula_reduced": "Rb3Mo2Br9",
"formula_anonymous": "A2B3C9",
"energy": -119.26275862,
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"spacegroup": 194
},
{
"id": "mp-11243",
"created_at": "2022-09-04T14:47:08.667574Z",
"structure_string": "Er2 Au2\n1.0\n1.851415 -5.447986 0.000000\n1.851415 5.447986 0.000000\n0.000000 0.000000 4.661323\nEr Au\n2 2\ndirect\n0.861090 0.138910 0.250000 Er\n0.138910 0.861090 0.750000 Er\n0.589124 0.410876 0.250000 Au\n0.410876 0.589124 0.750000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 12.863838207649849,
"density_atomic": 0.04253838885600299,
"volume": 94.03271039578931,
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"formula_full": "Er2 Au2",
"formula_reduced": "ErAu",
"formula_anonymous": "AB",
"energy": -19.28189271,
"energy_per_atom": -4.8204731775,
"energy_above_hull": null,
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"energy_uncorrected": -19.28189271,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.998000Z",
"spacegroup": 63
},
{
"id": "mp-754426",
"created_at": "2022-09-04T14:47:08.694281Z",
"structure_string": "Na12 Ni4 O8\n1.0\n8.541857 0.000000 0.000000\n0.000000 5.918641 0.000000\n0.000000 3.100035 7.363823\nNa Ni O\n12 4 8\ndirect\n0.786045 0.735500 0.688566 Na\n0.531999 0.239997 0.125100 Na\n0.965184 0.251701 0.999822 Na\n0.286045 0.264500 0.811434 Na\n0.968001 0.239997 0.625100 Na\n0.534816 0.251701 0.499822 Na\n0.465184 0.748299 0.500178 Na\n0.031999 0.760003 0.374900 Na\n0.713955 0.735500 0.188566 Na\n0.034816 0.748299 0.000178 Na\n0.468001 0.760003 0.874900 Na\n0.213955 0.264500 0.311434 Na\n0.172791 0.794955 0.672210 Ni\n0.672791 0.205045 0.827790 Ni\n0.327209 0.794955 0.172210 Ni\n0.827209 0.205045 0.327790 Ni\n0.039717 0.544208 0.721674 O\n0.539717 0.455792 0.778326 O\n0.686976 0.962935 0.382090 O\n0.186976 0.037065 0.117910 O\n0.813024 0.962935 0.882090 O\n0.313024 0.037065 0.617910 O\n0.460283 0.544208 0.221674 O\n0.960283 0.455792 0.278326 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Na-Ni-O",
"density": 2.8486013729633965,
"density_atomic": 0.06446642778884754,
"volume": 372.2867983101107,
"volume_molar": 9.34151459380507,
"formula_full": "Na12 Ni4 O8",
"formula_reduced": "Na3NiO2",
"formula_anonymous": "AB2C3",
"energy": -107.05139912,
"energy_per_atom": -4.460474963333334,
"energy_above_hull": null,
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"energy_uncorrected": -91.39139912,
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"updated_at": "2021-11-28T01:37:50.299000Z",
"spacegroup": 14
},
{
"id": "mp-1220859",
"created_at": "2022-09-04T14:47:08.701074Z",
"structure_string": "Na2 Al2 Si6 O16\n1.0\n0.009740 -0.012718 -7.176132\n-3.687988 -6.560233 1.818263\n-3.730683 6.590564 1.841540\nNa Al Si O\n2 2 6 16\ndirect\n0.134493 0.266067 0.272580 Na\n0.865507 0.733933 0.727420 Na\n0.340714 0.803827 0.573443 Al\n0.659286 0.196173 0.426557 Al\n0.220268 0.828884 0.180578 Si\n0.225495 0.188144 0.840866 Si\n0.779732 0.171116 0.819422 Si\n0.774505 0.811856 0.159134 Si\n0.335253 0.573068 0.804210 Si\n0.664747 0.426932 0.195790 Si\n0.386468 0.066854 0.306834 O\n0.410972 0.319859 0.072852 O\n0.613532 0.933146 0.693166 O\n0.589028 0.680141 0.927148 O\n0.217226 0.960682 0.698210 O\n0.227210 0.695710 0.952197 O\n0.782774 0.039318 0.301790 O\n0.772790 0.304290 0.047803 O\n0.275743 0.580169 0.594166 O\n0.724257 0.419831 0.405834 O\n0.988016 0.841241 0.112352 O\n0.011984 0.158759 0.887648 O\n0.242427 0.712500 0.308559 O\n0.249814 0.327409 0.732608 O\n0.757573 0.287500 0.691441 O\n0.750186 0.672591 0.267392 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.489476689360975,
"density_atomic": 0.07432441919950011,
"volume": 349.81773527501537,
"volume_molar": 8.102506316040614,
"formula_full": "Na2 Al2 Si6 O16",
"formula_reduced": "NaAlSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -205.24703388,
"energy_per_atom": -7.894116687692308,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -194.25503388,
"band_gap": 5.0577,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.324000Z",
"spacegroup": 2
},
{
"id": "mp-1106326",
"created_at": "2022-09-04T14:47:08.706882Z",
"structure_string": "Er4 Si8 Mo6\n1.0\n6.906647 0.000000 0.000000\n0.000000 6.718332 0.000000\n0.000000 2.224280 6.470649\nEr Si Mo\n4 8 6\ndirect\n0.669546 0.439117 0.190701 Er\n0.169546 0.060883 0.809299 Er\n0.330454 0.560883 0.809299 Er\n0.830454 0.939117 0.190701 Er\n0.456441 0.132427 0.090046 Si\n0.956441 0.367573 0.909954 Si\n0.543559 0.867573 0.909954 Si\n0.043559 0.632427 0.090046 Si\n0.868213 0.129151 0.503871 Si\n0.368213 0.370849 0.496129 Si\n0.131787 0.870849 0.496129 Si\n0.631787 0.629151 0.503871 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162514 0.250325 0.248083 Mo\n0.662514 0.249675 0.751917 Mo\n0.837486 0.749675 0.751917 Mo\n0.337486 0.750325 0.248083 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"Si",
"Mo"
],
"chemical_system": "Er-Mo-Si",
"density": 8.126447743180972,
"density_atomic": 0.05995093235778714,
"volume": 300.24553901140365,
"volume_molar": 10.045116102715244,
"formula_full": "Er4 Si8 Mo6",
"formula_reduced": "Er2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -138.55726246999998,
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"updated_at": "2021-11-28T01:37:59.363000Z",
"spacegroup": 14
},
{
"id": "mp-753267",
"created_at": "2022-09-04T14:47:08.708131Z",
"structure_string": "Na2 V6 O13\n1.0\n1.892561 6.059162 0.000000\n-1.892561 6.059162 0.000000\n0.000000 1.820012 10.801193\nNa V O\n2 6 13\ndirect\n0.947379 0.947379 0.662522 Na\n0.052621 0.052621 0.337478 Na\n0.350934 0.350934 0.457195 V\n0.408677 0.408677 0.106627 V\n0.286832 0.286832 0.867539 V\n0.713168 0.713168 0.132461 V\n0.591323 0.591323 0.893373 V\n0.649066 0.649066 0.542805 V\n0.392382 0.392382 0.299909 O\n0.431257 0.431257 0.925651 O\n0.882805 0.882805 0.120511 O\n0.333200 0.333200 0.715298 O\n0.181770 0.181770 0.499749 O\n0.243898 0.243898 0.091961 O\n0.756102 0.756102 0.908039 O\n0.818230 0.818230 0.500251 O\n0.666800 0.666800 0.284702 O\n0.117195 0.117195 0.879489 O\n0.568743 0.568743 0.074349 O\n0.607618 0.607618 0.700091 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 21,
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"elements": [
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"V",
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],
"chemical_system": "Na-O-V",
"density": 3.7512734677587143,
"density_atomic": 0.08477252563561007,
"volume": 247.72176884604477,
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"formula_full": "Na2 V6 O13",
"formula_reduced": "Na2V6O13",
"formula_anonymous": "A2B6C13",
"energy": -172.03783732,
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"updated_at": "2021-11-28T01:37:55.076000Z",
"spacegroup": 12
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{
"id": "mp-755223",
"created_at": "2022-09-04T14:47:08.734134Z",
"structure_string": "Li3 Ni4 Sn1 O8\n1.0\n0.013183 3.122699 -5.134520\n1.726600 -2.601976 -5.134520\n-5.179181 1.568606 -2.549451\nLi Ni Sn O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.485620 0.254382 0.768762 O\n0.991759 0.253320 0.754002 O\n0.499318 0.745761 0.754002 O\n0.977044 0.749254 0.772210 O\n0.022956 0.250746 0.227790 O\n0.500682 0.254239 0.245998 O\n0.008241 0.746680 0.245998 O\n0.514380 0.745618 0.231238 O\n",
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"density": 5.477812161691088,
"density_atomic": 0.10507836016018612,
"volume": 152.2673172250584,
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"formula_full": "Li3 Ni4 Sn1 O8",
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{
"id": "mp-1104",
"created_at": "2022-09-04T14:47:13.429334Z",
"structure_string": "La1 Mg1\n1.0\n3.966144 0.000000 0.000000\n0.000000 3.966144 0.000000\n0.000000 0.000000 3.966144\nLa Mg\n1 1\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Mg\n",
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"density": 4.344018621181897,
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"volume": 62.38862793811191,
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"formula_full": "La1 Mg1",
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"updated_at": "2021-11-28T01:37:52.084000Z",
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},
{
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"id": "mp-556127",
"created_at": "2022-09-04T14:47:08.657518Z",
"structure_string": "Mg4 H24 C8 O24\n1.0\n7.558490 0.000000 0.000000\n0.000000 8.536773 0.000000\n0.000000 0.000000 8.754608\nMg H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.838334 0.481740 0.115839 H\n0.930376 0.312574 0.827277 H\n0.161666 0.018260 0.615839 H\n0.154695 0.880808 0.492740 H\n0.569624 0.812574 0.172723 H\n0.069624 0.687426 0.172723 H\n0.430376 0.687426 0.672723 H\n0.930376 0.812574 0.672723 H\n0.345305 0.380808 0.507260 H\n0.661666 0.981740 0.884161 H\n0.845305 0.119192 0.507260 H\n0.338334 0.018260 0.115839 H\n0.154695 0.380808 0.007260 H\n0.661666 0.481740 0.615839 H\n0.069624 0.187426 0.327277 H\n0.569624 0.312574 0.327277 H\n0.654695 0.619192 0.492740 H\n0.845305 0.619192 0.992740 H\n0.345305 0.880808 0.992740 H\n0.161666 0.518260 0.884161 H\n0.430376 0.187426 0.827277 H\n0.838334 0.981740 0.384161 H\n0.654695 0.119192 0.007260 H\n0.338334 0.518260 0.384161 H\n0.516386 0.733228 0.261687 C\n0.483614 0.766772 0.761687 C\n0.483614 0.266772 0.738313 C\n0.016386 0.766772 0.261687 C\n0.016386 0.266772 0.238313 C\n0.983614 0.233228 0.738313 C\n0.983614 0.733228 0.761687 C\n0.516386 0.233228 0.238313 C\n0.043848 0.601094 0.720283 O\n0.772078 0.532285 0.031165 O\n0.727922 0.032285 0.968835 O\n0.978635 0.278865 0.599980 O\n0.543848 0.898906 0.720283 O\n0.272078 0.967715 0.031165 O\n0.227922 0.967715 0.531165 O\n0.456152 0.101094 0.279717 O\n0.043848 0.101094 0.779717 O\n0.272078 0.467715 0.468835 O\n0.021365 0.721135 0.400020 O\n0.543848 0.398906 0.779717 O\n0.521365 0.778865 0.400020 O\n0.021365 0.221135 0.099980 O\n0.956152 0.898906 0.220283 O\n0.956152 0.398906 0.279717 O\n0.521365 0.278865 0.099980 O\n0.727922 0.532285 0.531165 O\n0.456152 0.601094 0.220283 O\n0.227922 0.467715 0.968835 O\n0.978635 0.778865 0.900020 O\n0.478635 0.221135 0.599980 O\n0.478635 0.721135 0.900020 O\n0.772078 0.032285 0.468835 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.768096964141397,
"density_atomic": 0.10621497947736064,
"volume": 564.8920735590671,
"volume_molar": 5.669765968634961,
"formula_full": "Mg4 H24 C8 O24",
"formula_reduced": "MgH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -370.51197304,
"energy_per_atom": -6.175199550666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.02397304,
"band_gap": 4.7895,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.487000Z",
"spacegroup": 61
}
]
}