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{
"id": "mp-755491",
"created_at": "2022-09-04T14:39:29.742610Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n1.917036 7.614429 0.000000\n-1.917036 7.614429 0.000000\n0.000000 1.256365 9.226187\nSr Ti N O\n2 6 2 11\ndirect\n0.546727 0.546727 0.219801 Sr\n0.450054 0.450054 0.769395 Sr\n0.115210 0.115210 0.908590 Ti\n0.167558 0.167558 0.562948 Ti\n0.235665 0.235665 0.234955 Ti\n0.755071 0.755071 0.776846 Ti\n0.837798 0.837798 0.442843 Ti\n0.883791 0.883791 0.088850 Ti\n0.643763 0.643763 0.890393 N\n0.998621 0.998621 0.001124 N\n0.070014 0.070014 0.700727 O\n0.127262 0.127262 0.385652 O\n0.161198 0.161198 0.100765 O\n0.702864 0.702864 0.571930 O\n0.756648 0.756648 0.248500 O\n0.246773 0.246773 0.744948 O\n0.299589 0.299589 0.430525 O\n0.357931 0.357931 0.120593 O\n0.838189 0.838189 0.905966 O\n0.882541 0.882541 0.610697 O\n0.932211 0.932211 0.296462 O\n",
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"formula_full": "Sr2 Ti6 N2 O11",
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},
{
"id": "mp-1036478",
"created_at": "2022-09-04T14:39:29.744249Z",
"structure_string": "Hf1 Mg14 Al1 O16\n1.0\n8.650810 0.000000 0.000000\n0.000000 8.650810 0.000000\n0.000000 0.000000 4.299180\nHf Mg Al O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.248876 0.000000 0.500000 Mg\n0.751124 0.000000 0.500000 Mg\n0.243909 0.500000 0.500000 Mg\n0.756091 0.500000 0.500000 Mg\n0.000000 0.248876 0.500000 Mg\n0.500000 0.243909 0.500000 Mg\n0.000000 0.751124 0.500000 Mg\n0.500000 0.756091 0.500000 Mg\n0.249448 0.249448 0.000000 Mg\n0.750552 0.249448 0.000000 Mg\n0.249448 0.750552 0.000000 Mg\n0.750552 0.750552 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.227838 0.000000 O\n0.500000 0.233045 0.000000 O\n0.000000 0.772162 0.000000 O\n0.500000 0.766955 0.000000 O\n0.248620 0.248620 0.500000 O\n0.751380 0.248620 0.500000 O\n0.248620 0.751380 0.500000 O\n0.751380 0.751380 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.227838 0.000000 0.000000 O\n0.772162 0.000000 0.000000 O\n0.233045 0.500000 0.000000 O\n0.766955 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"Al",
"O"
],
"chemical_system": "Al-Hf-Mg-O",
"density": 4.137891572978305,
"density_atomic": 0.09946053761248373,
"volume": 321.735642780032,
"volume_molar": 6.054804151032595,
"formula_full": "Hf1 Mg14 Al1 O16",
"formula_reduced": "HfMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -206.50095051,
"energy_per_atom": -6.4531547034375,
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"updated_at": "2021-11-28T01:34:26.292000Z",
"spacegroup": 123
},
{
"id": "mp-1208246",
"created_at": "2022-09-04T14:39:29.762626Z",
"structure_string": "Ti10 Co2 Sb4\n1.0\n0.000000 0.000000 5.044710\n-5.252308 5.252308 2.522355\n-5.252308 -5.252308 2.522355\nTi Co Sb\n10 2 4\ndirect\n0.250000 0.500000 0.500000 Ti\n0.750000 0.500000 0.500000 Ti\n0.070407 0.130041 0.729145 Ti\n0.929593 0.869959 0.270855 Ti\n0.799552 0.270855 0.130041 Ti\n0.429593 0.270855 0.869959 Ti\n0.200448 0.729145 0.869959 Ti\n0.570407 0.729145 0.130041 Ti\n0.700448 0.869959 0.729145 Ti\n0.299552 0.130041 0.270855 Ti\n0.250000 0.000000 0.000000 Co\n0.750000 0.000000 0.000000 Co\n0.164598 0.500000 0.170804 Sb\n0.835402 0.500000 0.829196 Sb\n0.335402 0.829196 0.500000 Sb\n0.664598 0.170804 0.500000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Sb-Ti",
"density": 6.4646059682121715,
"density_atomic": 0.05748485104879545,
"volume": 278.3341994992482,
"volume_molar": 10.476048298164963,
"formula_full": "Ti10 Co2 Sb4",
"formula_reduced": "Ti5CoSb2",
"formula_anonymous": "AB2C5",
"energy": -117.69276698,
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"spacegroup": 140
},
{
"id": "mp-1219400",
"created_at": "2022-09-04T14:39:29.770293Z",
"structure_string": "Sm4 Fe31 Co3\n1.0\n4.256620 2.463824 4.168237\n-4.239188 2.438926 4.165136\n-0.025678 -9.806933 8.334176\nSm Fe Co\n4 31 3\ndirect\n0.658150 0.656544 0.329248 Sm\n0.659662 0.657889 0.828899 Sm\n0.340699 0.341378 0.170986 Sm\n0.341249 0.342113 0.670492 Sm\n0.291352 0.708446 0.000549 Fe\n0.294639 0.705778 0.500192 Fe\n0.709370 0.999682 0.145331 Fe\n0.708598 0.999856 0.645078 Fe\n0.999238 0.293060 0.353626 Fe\n0.999878 0.294723 0.853054 Fe\n0.289702 0.000415 0.354610 Fe\n0.291605 0.001164 0.854060 Fe\n0.000170 0.706459 0.147377 Fe\n0.000137 0.705864 0.647089 Fe\n0.707239 0.293323 0.499598 Fe\n0.708924 0.290495 0.999602 Fe\n0.998381 0.000214 0.250336 Fe\n0.999162 0.000915 0.750085 Fe\n0.999450 0.499892 0.000410 Fe\n0.000286 0.499565 0.500186 Fe\n0.500549 0.000194 0.499270 Fe\n0.500869 0.999743 0.999636 Fe\n0.904151 0.903247 0.452085 Fe\n0.904198 0.903606 0.951863 Fe\n0.096821 0.096056 0.048061 Fe\n0.096601 0.095563 0.548274 Fe\n0.341946 0.343087 0.922513 Fe\n0.342453 0.845535 0.171403 Fe\n0.341785 0.845578 0.671287 Fe\n0.158527 0.657446 0.329296 Fe\n0.156489 0.658444 0.829229 Fe\n0.657586 0.656249 0.079149 Fe\n0.658611 0.657375 0.579046 Fe\n0.656446 0.160229 0.328330 Fe\n0.657527 0.158339 0.827903 Fe\n0.844041 0.340773 0.170055 Co\n0.844306 0.340122 0.669653 Co\n0.339203 0.340640 0.422141 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Fe",
"Co"
],
"chemical_system": "Co-Fe-Sm",
"density": 8.002321378228759,
"density_atomic": 0.07297508490335781,
"volume": 520.7256702794394,
"volume_molar": 8.252324430968772,
"formula_full": "Sm4 Fe31 Co3",
"formula_reduced": "Sm4Fe31Co3",
"formula_anonymous": "A3B4C31",
"energy": -302.68841588,
"energy_per_atom": -7.965484628421052,
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"updated_at": "2021-11-28T01:34:34.627000Z",
"spacegroup": 1
},
{
"id": "mp-1215839",
"created_at": "2022-09-04T14:39:29.774616Z",
"structure_string": "Zn2 H14 C6 N2 O12\n1.0\n-3.676613 -6.368080 0.000000\n-3.791830 6.434601 0.060985\n0.066914 -0.038633 -8.259781\nZn H C N O\n2 14 6 2 12\ndirect\n0.335234 0.667422 0.250552 Zn\n0.667812 0.332578 0.749448 Zn\n0.999524 0.415675 0.496552 H\n0.415221 0.000000 0.500000 H\n0.583850 0.584325 0.503448 H\n0.998735 0.584694 0.999043 H\n0.582043 0.000000 0.000000 H\n0.414042 0.415306 0.000957 H\n0.894541 0.929035 0.346777 H\n0.082738 0.152825 0.272051 H\n0.965506 0.070965 0.653223 H\n0.929914 0.847175 0.727949 H\n0.927673 0.037745 0.846247 H\n0.154915 0.067991 0.773544 H\n0.889927 0.962255 0.153753 H\n0.086924 0.932009 0.226456 H\n0.002289 0.564965 0.501662 C\n0.565723 0.000000 0.500000 C\n0.437324 0.435035 0.498338 C\n0.000802 0.437750 0.999791 C\n0.431643 0.000000 0.000000 C\n0.563052 0.562250 0.000209 C\n0.991834 0.995797 0.249921 N\n0.996037 0.004203 0.750079 N\n0.114845 0.699944 0.400244 O\n0.588928 0.882428 0.399611 O\n0.302425 0.410490 0.390864 O\n0.414901 0.300056 0.599756 O\n0.706499 0.117572 0.600389 O\n0.891935 0.589510 0.609136 O\n0.885454 0.298058 0.897552 O\n0.406070 0.107892 0.894410 O\n0.699857 0.582749 0.897691 O\n0.587395 0.701942 0.102448 O\n0.298178 0.892108 0.105590 O\n0.117108 0.417251 0.102309 O\n",
"nsites": 36,
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Zn",
"density": 1.8379491424251353,
"density_atomic": 0.09118132388332297,
"volume": 394.8176936547462,
"volume_molar": 6.604577015909557,
"formula_full": "Zn2 H14 C6 N2 O12",
"formula_reduced": "ZnH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -221.382369,
"energy_per_atom": -6.1495102500000005,
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"updated_at": "2021-11-28T01:34:34.669000Z",
"spacegroup": 5
},
{
"id": "mp-1180660",
"created_at": "2022-09-04T14:39:29.742909Z",
"structure_string": "Mn2 B8 O32\n1.0\n7.522928 0.000000 0.000000\n-2.398544 8.138144 0.000000\n-1.548812 -2.054707 10.967972\nMn B O\n2 8 32\ndirect\n0.657914 0.888939 0.809670 Mn\n0.342086 0.111061 0.190330 Mn\n0.016848 0.221495 0.599046 B\n0.983152 0.778505 0.400954 B\n0.185457 0.466527 0.901648 B\n0.814543 0.533473 0.098352 B\n0.298179 0.297796 0.756901 B\n0.701821 0.702204 0.243099 B\n0.989365 0.179531 0.807165 B\n0.010635 0.820469 0.192835 B\n0.940753 0.189422 0.477871 O\n0.059247 0.810578 0.522129 O\n0.208950 0.304129 0.636043 O\n0.791050 0.695871 0.363957 O\n0.332907 0.446543 0.845394 O\n0.667093 0.553457 0.154606 O\n0.217607 0.621286 0.970980 O\n0.782393 0.378714 0.029020 O\n0.018016 0.339958 0.884734 O\n0.981984 0.660042 0.115266 O\n0.879669 0.043629 0.860236 O\n0.120331 0.956371 0.139764 O\n0.900657 0.173715 0.680586 O\n0.099343 0.826285 0.319414 O\n0.506710 0.295392 0.758250 O\n0.493290 0.704608 0.241750 O\n0.178192 0.152311 0.799516 O\n0.821808 0.847689 0.200484 O\n0.552259 0.824612 0.443748 O\n0.447741 0.175388 0.556252 O\n0.590814 0.609465 0.642522 O\n0.409186 0.390535 0.357478 O\n0.599215 0.793284 0.916864 O\n0.400785 0.206716 0.083136 O\n0.728693 0.734826 0.699040 O\n0.271307 0.265174 0.300960 O\n0.507690 0.949883 0.730446 O\n0.492310 0.050117 0.269554 O\n0.565806 0.270199 0.643427 O\n0.434194 0.729801 0.356573 O\n0.871577 0.051316 0.117083 O\n0.128423 0.948684 0.882917 O\n",
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"formula_full": "Mn2 B8 O32",
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{
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"structure_string": "Zn12 S12\n1.0\n3.850251 -0.001774 37.641939\n1.918587 3.338182 37.641939\n-0.003068 -0.001774 37.838341\nZn S\n12 12\ndirect\n0.083339 0.083339 0.083339 Zn\n0.611125 0.611125 0.611125 Zn\n0.500011 0.500011 0.500011 Zn\n0.194454 0.194454 0.194454 Zn\n0.916671 0.916671 0.916671 Zn\n0.361127 0.361127 0.361127 Zn\n0.000002 0.000002 0.000002 Zn\n0.805550 0.805550 0.805550 Zn\n0.722221 0.722221 0.722221 Zn\n0.555563 0.555563 0.555563 Zn\n0.305554 0.305554 0.305554 Zn\n0.444453 0.444453 0.444453 Zn\n0.937511 0.937511 0.937511 S\n0.104164 0.104164 0.104164 S\n0.520816 0.520816 0.520816 S\n0.381939 0.381939 0.381939 S\n0.215291 0.215291 0.215291 S\n0.465255 0.465255 0.465255 S\n0.743048 0.743048 0.743048 S\n0.020844 0.020844 0.020844 S\n0.826392 0.826392 0.826392 S\n0.576368 0.576368 0.576368 S\n0.631939 0.631939 0.631939 S\n0.326366 0.326366 0.326366 S\n",
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"spacegroup": 160
},
{
"id": "mp-865830",
"created_at": "2022-09-04T14:39:29.753642Z",
"structure_string": "Lu2 Cu1 Os1\n1.0\n0.000000 3.356910 3.356910\n3.356910 0.000000 3.356910\n3.356910 3.356910 0.000000\nLu Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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},
{
"id": "mp-1014219",
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"structure_string": "Hf1 Zn1\n1.0\n3.303560 0.000000 0.000000\n0.000000 3.303560 0.000000\n0.000000 0.000000 3.303560\nHf Zn\n1 1\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Zn\n",
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},
{
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}