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{
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{
"id": "mp-571162",
"created_at": "2022-09-04T14:39:21.236322Z",
"structure_string": "Ca6 Ga4 N8\n1.0\n4.199809 5.359020 0.000000\n-4.199809 5.359020 0.000000\n0.000000 0.108536 5.602500\nCa Ga N\n6 4 8\ndirect\n0.019130 0.748359 0.542508 Ca\n0.748359 0.019130 0.042508 Ca\n0.399536 0.600464 0.250000 Ca\n0.980870 0.251641 0.457492 Ca\n0.600464 0.399536 0.750000 Ca\n0.251641 0.980870 0.957492 Ca\n0.177838 0.416311 0.905463 Ga\n0.416311 0.177838 0.405463 Ga\n0.583689 0.822162 0.594537 Ga\n0.822162 0.583689 0.094537 Ga\n0.739132 0.575429 0.432564 N\n0.708109 0.057267 0.520224 N\n0.575429 0.739132 0.932564 N\n0.260868 0.424571 0.567436 N\n0.942733 0.291891 0.979776 N\n0.424571 0.260868 0.067436 N\n0.057267 0.708109 0.020224 N\n0.291891 0.942733 0.479775 N\n",
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"formula_full": "Ca6 Ga4 N8",
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"spacegroup": 15
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{
"id": "mp-755020",
"created_at": "2022-09-04T14:39:21.245739Z",
"structure_string": "Sr2 Ca4 I12\n1.0\n3.804116 12.550555 0.000000\n-3.804116 12.550555 0.000000\n0.000000 0.814537 8.606414\nSr Ca I\n2 4 12\ndirect\n0.729992 0.270008 0.750000 Sr\n0.270008 0.729992 0.250000 Sr\n0.054582 0.602325 0.629256 Ca\n0.602325 0.054582 0.129256 Ca\n0.397675 0.945418 0.870744 Ca\n0.945418 0.397675 0.370744 Ca\n0.372260 0.489029 0.575279 I\n0.489029 0.372260 0.075279 I\n0.906358 0.883431 0.870872 I\n0.883431 0.906358 0.370872 I\n0.318477 0.244471 0.860428 I\n0.244471 0.318477 0.360428 I\n0.755529 0.681523 0.639572 I\n0.681523 0.755529 0.139572 I\n0.116569 0.093642 0.629128 I\n0.093642 0.116569 0.129128 I\n0.510971 0.627740 0.924721 I\n0.627740 0.510971 0.424721 I\n",
"nsites": 18,
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"elements": [
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"Ca",
"I"
],
"chemical_system": "Ca-I-Sr",
"density": 3.7550930265377485,
"density_atomic": 0.021902999500655405,
"volume": 821.8052508954943,
"volume_molar": 27.49459387888768,
"formula_full": "Sr2 Ca4 I12",
"formula_reduced": "SrCa2I6",
"formula_anonymous": "AB2C6",
"energy": -62.62471638,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.431000Z",
"spacegroup": 15
},
{
"id": "mp-1233210",
"created_at": "2022-09-04T14:39:06.644807Z",
"structure_string": "Mg1 Fe7 Ni6 O16\n1.0\n4.304294 -4.229357 -0.041737\n-4.262157 -0.012483 -4.288749\n8.649600 4.228013 -4.377757\nMg Fe Ni O\n1 7 6 16\ndirect\n0.066111 0.461616 0.341536 Mg\n0.325631 0.711585 0.081775 Fe\n0.023554 0.934922 0.835134 Fe\n0.579598 0.964485 0.330888 Fe\n0.206253 0.151683 0.076336 Fe\n0.657289 0.417895 0.158537 Fe\n0.539887 0.943234 0.827611 Fe\n0.024241 0.438393 0.839706 Fe\n0.067326 0.966098 0.338903 Ni\n0.308062 0.691105 0.573948 Ni\n0.795443 0.692201 0.571226 Ni\n0.308085 0.207339 0.575041 Ni\n0.800632 0.202042 0.583145 Ni\n0.537196 0.439408 0.829014 Ni\n0.445459 0.599616 0.217406 O\n0.191583 0.833507 0.458668 O\n0.683960 0.850417 0.464199 O\n0.161192 0.324592 0.472558 O\n0.977487 0.607449 0.214175 O\n0.445767 0.085020 0.216918 O\n0.682728 0.319952 0.465370 O\n0.939387 0.100113 0.234819 O\n0.174918 0.822070 0.939915 O\n0.429589 0.578879 0.702013 O\n0.653507 0.804819 0.932025 O\n0.164017 0.301755 0.937902 O\n0.923109 0.579500 0.711761 O\n0.411764 0.063721 0.711366 O\n0.912827 0.056921 0.709167 O\n0.625898 0.297581 0.961438 O\n",
"nsites": 30,
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"elements": [
"Mg",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Mg-Ni-O",
"density": 5.397521485546576,
"density_atomic": 0.09528696974445242,
"volume": 314.83843048484175,
"volume_molar": 6.320004483457307,
"formula_full": "Mg1 Fe7 Ni6 O16",
"formula_reduced": "MgFe7(Ni3O8)2",
"formula_anonymous": "AB6C7D16",
"energy": -217.8876002,
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"updated_at": "2021-11-28T01:34:31.656000Z",
"spacegroup": 1
},
{
"id": "mp-1216816",
"created_at": "2022-09-04T14:39:21.335747Z",
"structure_string": "Tl1 Sb1 Pb1 S3\n1.0\n-4.127877 -0.009961 0.629965\n0.004657 -4.096513 0.057003\n5.255748 -0.139864 10.937961\nTl Sb Pb S\n1 1 1 3\ndirect\n0.434602 0.740097 0.676708 Tl\n0.682545 0.255635 0.385094 Sb\n0.940090 0.778457 0.117660 Pb\n0.864803 0.243494 0.596485 S\n0.087251 0.750896 0.367243 S\n0.410009 0.272421 0.126909 S\n",
"nsites": 6,
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"elements": [
"Tl",
"Sb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sb-Tl",
"density": 5.266698149721828,
"density_atomic": 0.030228627178696243,
"volume": 198.4873465980131,
"volume_molar": 19.92197900486903,
"formula_full": "Tl1 Sb1 Pb1 S3",
"formula_reduced": "TlSbPbS3",
"formula_anonymous": "ABCD3",
"energy": -26.02580143,
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"band_gap": 0.7052,
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"total_magnetization": 0.0005731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.955000Z",
"spacegroup": 1
},
{
"id": "mp-1079692",
"created_at": "2022-09-04T14:39:21.360241Z",
"structure_string": "Y1 C3 O6\n1.0\n3.315199 -5.257890 0.000000\n3.315199 5.257890 0.000000\n-5.023787 0.000000 3.660262\nY C O\n1 3 6\ndirect\n0.000494 0.000494 0.000494 Y\n0.618398 0.160887 0.618398 C\n0.618398 0.618398 0.160887 C\n0.160887 0.618398 0.618398 C\n0.877194 0.268871 0.877194 O\n0.877194 0.877194 0.268871 O\n0.268871 0.877194 0.877194 O\n0.583676 0.332710 0.583676 O\n0.583676 0.583676 0.332710 O\n0.332710 0.583676 0.583676 O\n",
"nsites": 10,
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"elements": [
"Y",
"C",
"O"
],
"chemical_system": "C-O-Y",
"density": 2.875074305860398,
"density_atomic": 0.0783676335134577,
"volume": 127.60370004388032,
"volume_molar": 7.6844744316106555,
"formula_full": "Y1 C3 O6",
"formula_reduced": "Y(CO2)3",
"formula_anonymous": "AB3C6",
"energy": -80.56607465,
"energy_per_atom": -8.056607465,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.777000Z",
"spacegroup": 160
},
{
"id": "mp-14951",
"created_at": "2022-09-04T14:39:21.443088Z",
"structure_string": "Rb6 Al2 O6\n1.0\n5.827132 3.668625 0.000000\n-5.827132 3.668625 0.000000\n0.000000 1.699275 6.683860\nRb Al O\n6 2 6\ndirect\n0.629384 0.629384 0.654088 Rb\n0.370616 0.370616 0.345912 Rb\n0.200276 0.799724 0.500000 Rb\n0.799724 0.200276 0.500000 Rb\n0.265208 0.734792 0.000000 Rb\n0.734792 0.265208 0.000000 Rb\n0.155569 0.155569 0.853503 Al\n0.844431 0.844431 0.146497 Al\n0.398103 0.146870 0.738315 O\n0.853130 0.601897 0.261685 O\n0.601897 0.853130 0.261685 O\n0.146870 0.398103 0.738315 O\n0.100092 0.100092 0.131002 O\n0.899908 0.899908 0.868998 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Rb",
"Al",
"O"
],
"chemical_system": "Al-O-Rb",
"density": 3.8511814619579354,
"density_atomic": 0.04899057288655797,
"volume": 285.7692648832306,
"volume_molar": 12.292448128632428,
"formula_full": "Rb6 Al2 O6",
"formula_reduced": "Rb3AlO3",
"formula_anonymous": "AB3C3",
"energy": -73.76353737,
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"updated_at": "2021-11-28T01:34:32.444000Z",
"spacegroup": 12
},
{
"id": "mp-1215527",
"created_at": "2022-09-04T14:39:21.472603Z",
"structure_string": "Zn1 Cd1 Te1 Se1\n1.0\n-3.090663 -3.090663 0.000000\n0.000000 3.090663 -3.090663\n3.133950 -3.133950 -6.224613\nZn Cd Te Se\n1 1 1 1\ndirect\n0.369850 0.739700 0.890450 Zn\n0.881705 0.763411 0.354884 Cd\n0.493314 0.986627 0.520059 Te\n0.005131 0.010262 0.984607 Se\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Cd",
"Te",
"Se"
],
"chemical_system": "Cd-Se-Te-Zn",
"density": 5.348804983095197,
"density_atomic": 0.03352022115315076,
"volume": 119.33095493983689,
"volume_molar": 17.965695191822878,
"formula_full": "Zn1 Cd1 Te1 Se1",
"formula_reduced": "ZnCdTeSe",
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"energy": -11.6840021,
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"updated_at": "2021-11-28T01:34:32.545000Z",
"spacegroup": 160
},
{
"id": "mp-531782",
"created_at": "2022-09-04T14:39:21.457570Z",
"structure_string": "Mg4 Al24 O40\n1.0\n2.862902 4.923612 0.000000\n-2.862902 4.923612 0.000000\n0.000000 3.289031 23.303239\nMg Al O\n4 24 40\ndirect\n0.742650 0.742650 0.757687 Mg\n0.149328 0.149328 0.549551 Mg\n0.799211 0.799211 0.602969 Mg\n0.200530 0.200530 0.400511 Mg\n0.007349 0.007349 0.994531 Al\n0.345244 0.345244 0.950925 Al\n0.688055 0.688055 0.969459 Al\n0.374444 0.874880 0.874938 Al\n0.271809 0.271809 0.676576 Al\n0.874880 0.374444 0.874938 Al\n0.405918 0.405918 0.801651 Al\n0.065118 0.065118 0.776973 Al\n0.776372 0.272275 0.676370 Al\n0.676504 0.676504 0.474371 Al\n0.272275 0.776372 0.676370 Al\n0.474365 0.474365 0.575679 Al\n0.551676 0.551676 0.344351 Al\n0.172186 0.676567 0.474356 Al\n0.676567 0.172186 0.474356 Al\n0.082678 0.082678 0.271116 Al\n0.874925 0.874925 0.375142 Al\n0.564304 0.083119 0.271042 Al\n0.948918 0.948918 0.151856 Al\n0.083119 0.564304 0.271042 Al\n0.479500 0.479500 0.075640 Al\n0.968772 0.477569 0.075992 Al\n0.273768 0.273768 0.179857 Al\n0.477569 0.968772 0.075992 Al\n0.503770 0.011891 0.930997 O\n0.011891 0.503770 0.930997 O\n0.709605 0.709605 0.839335 O\n0.528800 0.528800 0.929012 O\n0.218996 0.218996 0.825871 O\n0.943407 0.391887 0.721099 O\n0.037051 0.037051 0.919665 O\n0.744271 0.240663 0.821422 O\n0.120375 0.120375 0.631946 O\n0.391887 0.943407 0.721099 O\n0.240663 0.744271 0.821422 O\n0.938551 0.938551 0.721679 O\n0.346070 0.788796 0.519605 O\n0.604059 0.604059 0.627903 O\n0.424698 0.424698 0.721693 O\n0.163261 0.602920 0.627659 O\n0.788796 0.346070 0.519605 O\n0.524798 0.524798 0.424124 O\n0.602920 0.163261 0.627659 O\n0.345062 0.345062 0.519413 O\n0.006071 0.006071 0.427390 O\n0.738182 0.200874 0.323367 O\n0.827619 0.827619 0.517770 O\n0.561346 0.005020 0.427283 O\n0.200874 0.738182 0.323367 O\n0.923249 0.923249 0.230052 O\n0.005020 0.561346 0.427283 O\n0.737843 0.737843 0.323282 O\n0.135184 0.606868 0.123643 O\n0.408059 0.408059 0.228149 O\n0.227554 0.227554 0.318786 O\n0.606868 0.135184 0.123643 O\n0.958014 0.406807 0.228116 O\n0.322836 0.322836 0.033294 O\n0.134892 0.134892 0.123783 O\n0.406807 0.958014 0.228116 O\n0.820933 0.820933 0.024928 O\n0.631650 0.631650 0.111560 O\n0.337313 0.816806 0.027378 O\n0.816806 0.337313 0.027378 O\n",
"nsites": 68,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Mg-O",
"density": 3.500135042230189,
"density_atomic": 0.10350762035558757,
"volume": 656.9564614314816,
"volume_molar": 5.818065123429254,
"formula_full": "Mg4 Al24 O40",
"formula_reduced": "MgAl6O10",
"formula_anonymous": "AB6C10",
"energy": -522.00544268,
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"updated_at": "2021-11-28T01:34:30.195000Z",
"spacegroup": 8
},
{
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