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{
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{
"id": "mp-754258",
"created_at": "2022-09-04T14:47:19.733949Z",
"structure_string": "Li4 Fe3 Ni1 O8\n1.0\n5.111073 0.000000 0.000000\n0.012768 5.545178 0.000000\n0.005219 0.008565 6.493333\nLi Fe Ni O\n4 3 1 8\ndirect\n0.006952 0.081846 0.374701 Li\n0.502038 0.418772 0.876957 Li\n0.006588 0.584434 0.124051 Li\n0.502303 0.915911 0.624462 Li\n0.999201 0.082275 0.877167 Fe\n0.502225 0.415854 0.370282 Fe\n0.001874 0.582724 0.625729 Fe\n0.500210 0.915925 0.127523 Ni\n0.629835 0.068631 0.891198 O\n0.608034 0.089800 0.358376 O\n0.109047 0.411473 0.867080 O\n0.126188 0.426283 0.382936 O\n0.626337 0.569351 0.614554 O\n0.607888 0.596021 0.136774 O\n0.108457 0.912109 0.634856 O\n0.136422 0.928591 0.113355 O\n",
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"elements": [
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"formula_full": "Li4 Fe3 Ni1 O8",
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{
"id": "mp-571667",
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"structure_string": "Cd13 I26\n1.0\n2.168272 -3.755558 0.000000\n2.168272 3.755558 0.000000\n0.000000 0.000000 98.923435\nCd I\n13 26\ndirect\n0.000000 0.000000 0.711637 Cd\n0.333333 0.666667 0.326989 Cd\n0.333333 0.666667 0.557639 Cd\n0.000000 0.000000 0.096005 Cd\n0.000000 0.000000 0.634665 Cd\n0.333333 0.666667 0.865373 Cd\n0.333333 0.666667 0.942320 Cd\n0.333333 0.666667 0.480994 Cd\n0.333333 0.666667 0.404021 Cd\n0.000000 0.000000 0.249992 Cd\n0.333333 0.666667 0.019023 Cd\n0.000000 0.000000 0.788356 Cd\n0.000000 0.000000 0.172992 Cd\n0.333333 0.666667 0.617238 I\n0.666667 0.333333 0.652070 I\n0.000000 0.000000 0.540221 I\n0.000000 0.000000 0.847976 I\n0.333333 0.666667 0.232598 I\n0.000000 0.000000 0.309590 I\n0.000000 0.000000 0.386628 I\n0.666667 0.333333 0.959729 I\n0.666667 0.333333 0.729031 I\n0.666667 0.333333 0.190377 I\n0.666667 0.333333 0.805767 I\n0.000000 0.000000 0.463607 I\n0.666667 0.333333 0.344387 I\n0.666667 0.333333 0.575049 I\n0.666667 0.333333 0.036417 I\n0.666667 0.333333 0.267381 I\n0.333333 0.666667 0.770962 I\n0.333333 0.666667 0.694227 I\n0.666667 0.333333 0.113385 I\n0.333333 0.666667 0.078624 I\n0.666667 0.333333 0.882799 I\n0.666667 0.333333 0.421419 I\n0.333333 0.666667 0.155593 I\n0.000000 0.000000 0.001628 I\n0.666667 0.333333 0.498374 I\n0.000000 0.000000 0.924916 I\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Cd-I",
"density": 4.907010845248029,
"density_atomic": 0.024207346572506925,
"volume": 1611.081160142251,
"volume_molar": 24.877326979899326,
"formula_full": "Cd13 I26",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -84.33973969,
"energy_per_atom": -2.162557427948718,
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"updated_at": "2021-11-28T01:38:06.520000Z",
"spacegroup": 156
},
{
"id": "mp-1193043",
"created_at": "2022-09-04T14:47:19.524453Z",
"structure_string": "Ce10 C12 Br6\n1.0\n0.000000 -3.781046 0.000000\n-11.133594 -1.890523 0.000000\n-2.058211 -1.890523 -13.604687\nCe C Br\n10 12 6\ndirect\n0.830100 0.960945 0.378855 Ce\n0.169900 0.039055 0.621145 Ce\n0.166572 0.267741 0.399114 Ce\n0.833428 0.732259 0.600886 Ce\n0.501944 0.892798 0.103315 Ce\n0.498056 0.107202 0.896685 Ce\n0.838841 0.176060 0.146258 Ce\n0.161159 0.823940 0.853742 Ce\n0.499680 0.605626 0.395014 Ce\n0.500320 0.394374 0.604986 Ce\n0.371586 0.790027 0.466801 C\n0.628414 0.209973 0.533199 C\n0.373132 0.027322 0.226413 C\n0.626868 0.972678 0.773587 C\n0.962991 0.041736 0.032282 C\n0.037009 0.958264 0.967718 C\n0.700298 0.115397 0.484008 C\n0.299702 0.884603 0.515992 C\n0.301031 0.111937 0.286001 C\n0.698969 0.888063 0.713999 C\n0.036777 0.450906 0.475540 C\n0.963223 0.549094 0.524460 C\n0.669367 0.411537 0.249729 Br\n0.330633 0.588463 0.750271 Br\n0.330941 0.328807 0.009311 Br\n0.669059 0.671193 0.990689 Br\n0.014917 0.730994 0.239171 Br\n0.985083 0.269006 0.760829 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"C",
"Br"
],
"chemical_system": "Br-C-Ce",
"density": 5.870519627328356,
"density_atomic": 0.04889023622245206,
"volume": 572.7114893165815,
"volume_molar": 12.317675726906037,
"formula_full": "Ce10 C12 Br6",
"formula_reduced": "Ce5(C2Br)3",
"formula_anonymous": "A3B5C6",
"energy": -205.12975448,
"energy_per_atom": -7.32606266,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:01.841000Z",
"spacegroup": 12
},
{
"id": "mp-568333",
"created_at": "2022-09-04T14:47:19.531495Z",
"structure_string": "K2 Sn1 Br6\n1.0\n0.000000 5.407070 5.407070\n5.407070 0.000000 5.407070\n5.407070 5.407070 0.000000\nK Sn Br\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sn\n0.244945 0.244945 0.755055 Br\n0.755055 0.755055 0.244945 Br\n0.755055 0.244945 0.244945 Br\n0.244945 0.755055 0.244945 Br\n0.244945 0.755055 0.755055 Br\n0.755055 0.244945 0.755055 Br\n",
"nsites": 9,
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"elements": [
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"Sn",
"Br"
],
"chemical_system": "Br-K-Sn",
"density": 3.5521570840559034,
"density_atomic": 0.0284660060808833,
"volume": 316.1665874175465,
"volume_molar": 21.155552144859,
"formula_full": "K2 Sn1 Br6",
"formula_reduced": "K2SnBr6",
"formula_anonymous": "AB2C6",
"energy": -29.86448566,
"energy_per_atom": -3.3182761844444446,
"energy_above_hull": null,
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"band_gap": 1.1772,
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"updated_at": "2021-11-28T01:38:06.857000Z",
"spacegroup": 225
},
{
"id": "mp-775014",
"created_at": "2022-09-04T14:47:19.532466Z",
"structure_string": "Cr2 Fe3 Te1 P6 O24\n1.0\n7.384647 -4.375168 0.000000\n7.384647 4.375168 0.000000\n4.792499 0.000000 7.120889\nCr Fe Te P O\n2 3 1 6 24\ndirect\n0.996936 0.996936 0.996936 Cr\n0.501385 0.501385 0.501385 Cr\n0.852028 0.852028 0.852028 Fe\n0.647504 0.647504 0.647504 Fe\n0.354087 0.354087 0.354087 Fe\n0.147555 0.147555 0.147555 Te\n0.945419 0.253603 0.558161 P\n0.558161 0.945419 0.253603 P\n0.742235 0.457680 0.048824 P\n0.457680 0.048824 0.742235 P\n0.048824 0.742235 0.457680 P\n0.253603 0.558161 0.945419 P\n0.897107 0.669118 0.502637 O\n0.669118 0.502637 0.897107 O\n0.933935 0.095463 0.752898 O\n0.502637 0.897107 0.669118 O\n0.974658 0.178351 0.410715 O\n0.749329 0.408318 0.571643 O\n0.752898 0.933935 0.095463 O\n0.571643 0.749329 0.408318 O\n0.822086 0.605240 0.004817 O\n0.408318 0.571643 0.749329 O\n0.898044 0.255258 0.057361 O\n0.605240 0.004817 0.822086 O\n0.410715 0.974658 0.178351 O\n0.095463 0.752898 0.933935 O\n0.591617 0.440212 0.248345 O\n0.178351 0.410715 0.974658 O\n0.440212 0.248345 0.591617 O\n0.255258 0.057361 0.898044 O\n0.248345 0.591617 0.440212 O\n0.004817 0.822086 0.605240 O\n0.501992 0.108739 0.316701 O\n0.057361 0.898044 0.255258 O\n0.316701 0.501992 0.108739 O\n0.108739 0.316701 0.501992 O\n",
"nsites": 36,
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"elements": [
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"O"
],
"chemical_system": "Cr-Fe-O-P-Te",
"density": 3.496746803739934,
"density_atomic": 0.07823729291561726,
"volume": 460.13862006738594,
"volume_molar": 7.697276497660996,
"formula_full": "Cr2 Fe3 Te1 P6 O24",
"formula_reduced": "Cr2Fe3Te(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -281.88524071,
"energy_per_atom": -7.830145575277778,
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"updated_at": "2021-11-28T01:38:04.292000Z",
"spacegroup": 146
},
{
"id": "mp-9849",
"created_at": "2022-09-04T14:47:19.539345Z",
"structure_string": "Sm2 P10\n1.0\n9.539054 0.000000 0.000000\n0.000000 5.012874 0.000000\n0.000000 1.137411 5.306740\nSm P\n2 10\ndirect\n0.250000 0.993056 0.347603 Sm\n0.750000 0.006944 0.652397 Sm\n0.250000 0.715791 0.897359 P\n0.750000 0.284209 0.102641 P\n0.408688 0.384328 0.953580 P\n0.908688 0.615672 0.046420 P\n0.591312 0.615672 0.046420 P\n0.091312 0.384328 0.953580 P\n0.470604 0.289996 0.596219 P\n0.970604 0.710004 0.403781 P\n0.529396 0.710004 0.403781 P\n0.029396 0.289996 0.596219 P\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "P-Sm",
"density": 3.9947049753495976,
"density_atomic": 0.047289131713106135,
"volume": 253.75809547110404,
"volume_molar": 12.734724749304227,
"formula_full": "Sm2 P10",
"formula_reduced": "SmP5",
"formula_anonymous": "AB5",
"energy": -70.01811452,
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"spacegroup": 11
},
{
"id": "mp-759533",
"created_at": "2022-09-04T14:47:19.541787Z",
"structure_string": "Na4 Mn4 O8\n1.0\n-0.006062 6.054232 0.000012\n3.024097 3.024094 4.892051\n6.054229 -0.006062 0.000017\nNa Mn O\n4 4 8\ndirect\n0.999995 0.500024 0.999988 Na\n0.999997 0.000022 0.499987 Na\n0.499994 0.000022 0.499988 Na\n0.999993 0.500023 0.499986 Na\n0.500010 0.999897 0.000094 Mn\n0.499851 0.500194 0.499900 Mn\n0.000117 0.999784 0.000103 Mn\n0.500079 0.499829 0.000072 Mn\n0.251614 0.996119 0.213016 O\n0.286962 0.503935 0.248368 O\n0.709121 0.503932 0.247696 O\n0.747703 0.003935 0.209109 O\n0.252287 0.996117 0.790862 O\n0.290870 0.496119 0.752275 O\n0.713029 0.496117 0.751604 O\n0.748378 0.003932 0.786954 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.07197201142929,
"density_atomic": 0.08923039717977856,
"volume": 179.31109247181442,
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"formula_full": "Na4 Mn4 O8",
"formula_reduced": "NaMnO2",
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"energy": -113.52078704,
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"updated_at": "2021-11-28T01:38:00.796000Z",
"spacegroup": 141
},
{
"id": "mp-1223935",
"created_at": "2022-09-04T14:47:19.547921Z",
"structure_string": "Ho2 Si3 Pd1\n1.0\n0.000000 0.000000 -4.002369\n-2.059789 -3.567161 0.000000\n-6.113455 3.529110 0.000000\nHo Si Pd\n2 3 1\ndirect\n0.000000 0.999950 0.991719 Ho\n0.000000 0.499948 0.506088 Ho\n0.500000 0.499958 0.835961 Si\n0.500000 0.499987 0.167725 Si\n0.500000 0.999950 0.666591 Si\n0.500000 0.000007 0.331916 Pd\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.4273790269462605,
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"volume": 116.37648401277522,
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"formula_full": "Ho2 Si3 Pd1",
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"energy": -35.64248439,
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"total_magnetization": 7.6e-05,
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"updated_at": "2021-11-28T01:38:07.634000Z",
"spacegroup": 25
},
{
"id": "mp-866830",
"created_at": "2022-09-04T14:47:19.589850Z",
"structure_string": "Ca6 Sn2 S10\n1.0\n-3.851882 3.851882 7.114446\n3.851882 -3.851882 7.114446\n3.851882 3.851882 -7.114446\nCa Sn S\n6 2 10\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.337236 0.837236 0.174472 Ca\n0.662764 0.162764 0.825528 Ca\n0.837236 0.662764 0.500000 Ca\n0.162764 0.337236 0.500000 Ca\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.022040 0.522040 0.828810 S\n0.693230 0.193230 0.171190 S\n0.522040 0.693230 0.500000 S\n0.193230 0.022040 0.500000 S\n0.977960 0.477960 0.171190 S\n0.306770 0.806770 0.828810 S\n0.477960 0.306770 0.500000 S\n0.806770 0.977960 0.500000 S\n",
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"density": 3.140491757414446,
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"volume": 422.22799726636566,
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"formula_full": "Ca6 Sn2 S10",
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"energy": -89.91965411,
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"spacegroup": 140
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{
"id": "mp-696200",
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"structure_string": "Cu4 H80 C8 S12 N32 O32\n1.0\n8.388608 0.000000 0.000000\n0.000000 13.412188 0.000000\n0.000000 9.152660 14.489913\nCu H C S N O\n4 80 8 12 32 32\ndirect\n0.539045 0.870237 0.644593 Cu\n0.039045 0.129763 0.855407 Cu\n0.460955 0.129763 0.355407 Cu\n0.960955 0.870237 0.144593 Cu\n0.712879 0.181320 0.556465 H\n0.212879 0.818680 0.943535 H\n0.287121 0.818680 0.443535 H\n0.787121 0.181320 0.056465 H\n0.242987 0.682953 0.843404 H\n0.742987 0.317047 0.656596 H\n0.757013 0.317047 0.156596 H\n0.257013 0.682953 0.343404 H\n0.501174 0.062538 0.641625 H\n0.001174 0.937462 0.858375 H\n0.498826 0.937462 0.358375 H\n0.998826 0.062538 0.141625 H\n0.280173 0.887883 0.720359 H\n0.780173 0.112117 0.779641 H\n0.719827 0.112117 0.279641 H\n0.219827 0.887883 0.220359 H\n0.666916 0.990539 0.702842 H\n0.166916 0.009461 0.797158 H\n0.333084 0.009461 0.297158 H\n0.833084 0.990539 0.202842 H\n0.435495 0.832143 0.795396 H\n0.935495 0.167857 0.704604 H\n0.564505 0.167857 0.204604 H\n0.064505 0.832143 0.295396 H\n0.909498 0.104111 0.404874 H\n0.409498 0.895889 0.095126 H\n0.090502 0.895889 0.595126 H\n0.590502 0.104111 0.904874 H\n0.327827 0.480165 0.773155 H\n0.827827 0.519835 0.726845 H\n0.672173 0.519835 0.226845 H\n0.172173 0.480165 0.273155 H\n0.828767 0.293078 0.418861 H\n0.328767 0.706922 0.081139 H\n0.171233 0.706922 0.581139 H\n0.671233 0.293078 0.918861 H\n0.221768 0.411947 0.922743 H\n0.721768 0.588053 0.577257 H\n0.778232 0.588053 0.077257 H\n0.278232 0.411947 0.422743 H\n0.988946 0.228168 0.486631 H\n0.488946 0.771832 0.013369 H\n0.011054 0.771832 0.513369 H\n0.511054 0.228168 0.986631 H\n0.083676 0.509614 0.851710 H\n0.583676 0.490386 0.648290 H\n0.916324 0.490386 0.148290 H\n0.416324 0.509614 0.351710 H\n0.069124 0.022554 0.649152 H\n0.569124 0.977446 0.850848 H\n0.930876 0.977446 0.350848 H\n0.430876 0.022554 0.149152 H\n0.970125 0.912451 0.721436 H\n0.470125 0.087549 0.778564 H\n0.029875 0.087549 0.278564 H\n0.529875 0.912451 0.221436 H\n0.848514 0.671889 0.764303 H\n0.348514 0.328111 0.735697 H\n0.151486 0.328111 0.235697 H\n0.651486 0.671889 0.264303 H\n0.958998 0.681786 0.685233 H\n0.458998 0.318214 0.814767 H\n0.041002 0.318214 0.314767 H\n0.541002 0.681786 0.185233 H\n0.207858 0.617568 0.995733 H\n0.707858 0.382432 0.504267 H\n0.792142 0.382432 0.004267 H\n0.292142 0.617568 0.495733 H\n0.045555 0.688185 0.946077 H\n0.545555 0.311815 0.553923 H\n0.954445 0.311815 0.053923 H\n0.454445 0.688185 0.446077 H\n0.645876 0.505318 0.997732 H\n0.145876 0.494682 0.502268 H\n0.354124 0.494682 0.002268 H\n0.854124 0.505318 0.497732 H\n0.667426 0.576844 0.892586 H\n0.167426 0.423156 0.607414 H\n0.332574 0.423156 0.107414 H\n0.832574 0.576844 0.392586 H\n0.767947 0.060954 0.515699 C\n0.267947 0.939046 0.984301 C\n0.232053 0.939046 0.484301 C\n0.732053 0.060954 0.015699 C\n0.353706 0.646353 0.752096 C\n0.853706 0.353647 0.747904 C\n0.646294 0.353647 0.247904 C\n0.146294 0.646353 0.252096 C\n0.716601 0.928306 0.529345 S\n0.216601 0.071694 0.970655 S\n0.283399 0.071694 0.470655 S\n0.783399 0.928306 0.029345 S\n0.473829 0.698262 0.656450 S\n0.973829 0.301738 0.843550 S\n0.526171 0.301738 0.343550 S\n0.026171 0.698262 0.156450 S\n0.739803 0.796551 0.863061 S\n0.239803 0.203449 0.636939 S\n0.260197 0.203449 0.136939 S\n0.760197 0.796551 0.363061 S\n0.704144 0.096579 0.568331 N\n0.204144 0.903421 0.931669 N\n0.295856 0.903421 0.431669 N\n0.795856 0.096579 0.068331 N\n0.310638 0.714302 0.784043 N\n0.810638 0.285698 0.715957 N\n0.689362 0.285698 0.215957 N\n0.189362 0.714302 0.284043 N\n0.603965 0.018973 0.642210 N\n0.103965 0.981027 0.857790 N\n0.396035 0.981027 0.357790 N\n0.896035 0.018973 0.142210 N\n0.374511 0.828391 0.744479 N\n0.874511 0.171609 0.755521 N\n0.625489 0.171609 0.255521 N\n0.125489 0.828391 0.244479 N\n0.873158 0.129218 0.449657 N\n0.373158 0.870782 0.050343 N\n0.126842 0.870782 0.550343 N\n0.626842 0.129218 0.949657 N\n0.297971 0.536119 0.795737 N\n0.797971 0.463881 0.704263 N\n0.702029 0.463881 0.204263 N\n0.202029 0.536119 0.295737 N\n0.925368 0.239867 0.430743 N\n0.425368 0.760133 0.069257 N\n0.074632 0.760133 0.569257 N\n0.574632 0.239867 0.930743 N\n0.200629 0.498736 0.873328 N\n0.700629 0.501264 0.626672 N\n0.799371 0.501264 0.126672 N\n0.299371 0.498736 0.373328 N\n0.580503 0.827525 0.884744 O\n0.080503 0.172475 0.615256 O\n0.419497 0.172475 0.115256 O\n0.919497 0.827525 0.384744 O\n0.827225 0.910246 0.798424 O\n0.327225 0.089754 0.701576 O\n0.172775 0.089754 0.201576 O\n0.672775 0.910246 0.298424 O\n0.712475 0.733541 0.813892 O\n0.212475 0.266459 0.686108 O\n0.287525 0.266459 0.186108 O\n0.787525 0.733541 0.313892 O\n0.834180 0.723936 0.948325 O\n0.334180 0.276064 0.551675 O\n0.165820 0.276064 0.051675 O\n0.665820 0.723936 0.448325 O\n0.060624 0.935740 0.677804 O\n0.560624 0.064260 0.822196 O\n0.939376 0.064260 0.322196 O\n0.439376 0.935740 0.177804 O\n0.916622 0.625656 0.748062 O\n0.416622 0.374344 0.751938 O\n0.083378 0.374344 0.251938 O\n0.583378 0.625656 0.248062 O\n0.163381 0.690647 0.941212 O\n0.663381 0.309353 0.558788 O\n0.836619 0.309353 0.058788 O\n0.336619 0.690647 0.441212 O\n0.649045 0.495248 0.945273 O\n0.149045 0.504752 0.554727 O\n0.350955 0.504752 0.054727 O\n0.850955 0.495248 0.445273 O\n",
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"elements": [
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"formula_full": "Cu4 H80 C8 S12 N32 O32",
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"updated_at": "2021-11-28T01:38:03.174000Z",
"spacegroup": 14
},
{
"id": "mp-1195713",
"created_at": "2022-09-04T14:47:19.553962Z",
"structure_string": "Ba12 Fe4 S16 Br4\n1.0\n8.614221 0.000000 0.000000\n0.000000 9.638077 0.000000\n0.000000 0.000000 12.533238\nBa Fe S Br\n12 4 16 4\ndirect\n0.919397 0.750000 0.475059 Ba\n0.580603 0.750000 0.975059 Ba\n0.080603 0.250000 0.524941 Ba\n0.419397 0.250000 0.024941 Ba\n0.587653 0.478518 0.663222 Ba\n0.912347 0.021482 0.163222 Ba\n0.412347 0.978518 0.336778 Ba\n0.087653 0.521482 0.836778 Ba\n0.412347 0.521482 0.336778 Ba\n0.087653 0.978518 0.836778 Ba\n0.587653 0.021482 0.663222 Ba\n0.912347 0.478518 0.163222 Ba\n0.312580 0.750000 0.605870 Fe\n0.187420 0.750000 0.105870 Fe\n0.687420 0.250000 0.394130 Fe\n0.812580 0.250000 0.894130 Fe\n0.810787 0.449051 0.427973 S\n0.689213 0.050949 0.927973 S\n0.189213 0.949051 0.572027 S\n0.310787 0.550949 0.072027 S\n0.189213 0.550949 0.572027 S\n0.310787 0.949051 0.072027 S\n0.810787 0.050949 0.427973 S\n0.689213 0.449051 0.927973 S\n0.138359 0.750000 0.282505 S\n0.361641 0.750000 0.782505 S\n0.861641 0.250000 0.717495 S\n0.638359 0.250000 0.217495 S\n0.534643 0.750000 0.508525 S\n0.965357 0.750000 0.008525 S\n0.465357 0.250000 0.491475 S\n0.034643 0.250000 0.991475 S\n0.671169 0.750000 0.232408 Br\n0.828831 0.750000 0.732408 Br\n0.328831 0.250000 0.767592 Br\n0.171169 0.250000 0.267592 Br\n",
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],
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"spacegroup": 62
},
{
"id": "mp-1245995",
"created_at": "2022-09-04T14:47:19.558730Z",
"structure_string": "Sb4 C6 N12\n1.0\n10.460523 0.313648 0.193837\n2.065636 6.562391 0.000000\n-27.249912 8.577423 5.278233\nSb C N\n4 6 12\ndirect\n0.999976 0.000011 0.164899 Sb\n0.999976 0.000013 0.664899 Sb\n0.000025 0.999993 0.835119 Sb\n0.000025 0.999983 0.335119 Sb\n0.765699 0.744761 0.005248 C\n0.000021 0.744716 0.750016 C\n0.234282 0.510458 0.494764 C\n0.765699 0.489542 0.505248 C\n0.234282 0.255259 0.994764 C\n0.000021 0.255262 0.250016 C\n0.710046 0.807628 0.028191 N\n0.132978 0.674643 0.835828 N\n0.157056 0.517641 0.510512 N\n0.710046 0.482326 0.528191 N\n0.157056 0.325303 0.010512 N\n0.132978 0.192379 0.335828 N\n0.289919 0.192403 0.971815 N\n0.867065 0.325341 0.164204 N\n0.842935 0.482356 0.489503 N\n0.289919 0.517679 0.471815 N\n0.842935 0.674709 0.989503 N\n0.867065 0.807595 0.664204 N\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "C-N-Sb",
"density": 3.041552071288214,
"density_atomic": 0.055414595356795854,
"volume": 397.00732015364247,
"volume_molar": 10.867427112343726,
"formula_full": "Sb4 C6 N12",
"formula_reduced": "Sb2(CN2)3",
"formula_anonymous": "A2B3C6",
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"updated_at": "2021-11-28T01:38:02.024000Z",
"spacegroup": 167
}
]
}