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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=1754",
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"results": [
{
"id": "mp-1112121",
"created_at": "2022-09-04T14:43:18.245051Z",
"structure_string": "Cs2 Rb1 Sb1 Br6\n1.0\n0.000000 6.100958 6.100958\n6.100958 0.000000 6.100958\n6.100958 6.100958 0.000000\nCs Rb Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.769058 0.230942 0.230942 Br\n0.230942 0.230942 0.769058 Br\n0.230942 0.769058 0.769058 Br\n0.230942 0.769058 0.230942 Br\n0.769058 0.230942 0.769058 Br\n0.769058 0.769058 0.230942 Br\n",
"nsites": 10,
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"Br"
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"density": 3.482354460203252,
"density_atomic": 0.022017900185631406,
"volume": 454.17591667192085,
"volume_molar": 27.35111300000338,
"formula_full": "Cs2 Rb1 Sb1 Br6",
"formula_reduced": "Cs2RbSbBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:03.173000Z",
"spacegroup": 225
},
{
"id": "mp-669375",
"created_at": "2022-09-04T14:45:24.421367Z",
"structure_string": "Gd6 B4 O12 F6\n1.0\n6.236728 0.000000 0.000000\n-3.118364 6.380165 -0.788550\n0.000000 0.024661 8.364467\nGd B O F\n6 4 12 6\ndirect\n0.786222 0.356049 0.179835 Gd\n0.213778 0.643951 0.820165 Gd\n0.103674 0.000000 0.250000 Gd\n0.896326 0.000000 0.750000 Gd\n0.430172 0.643951 0.320165 Gd\n0.569828 0.356049 0.679835 Gd\n0.271683 0.361524 0.021405 B\n0.728317 0.638476 0.978595 B\n0.089841 0.361524 0.521405 B\n0.910159 0.638476 0.478595 B\n0.684451 0.478113 0.425081 O\n0.948734 0.700970 0.643178 O\n0.206339 0.521887 0.074919 O\n0.082126 0.701168 0.366135 O\n0.247764 0.299030 0.856822 O\n0.380958 0.298832 0.133865 O\n0.619042 0.701168 0.866135 O\n0.793661 0.478113 0.925081 O\n0.315549 0.521887 0.574919 O\n0.917874 0.298832 0.633865 O\n0.752236 0.700970 0.143178 O\n0.051266 0.299030 0.356822 O\n0.127056 0.895219 0.958579 F\n0.872944 0.104781 0.041421 F\n0.768163 0.895219 0.458579 F\n0.478240 0.000000 0.250000 F\n0.231837 0.104781 0.541421 F\n0.521760 0.000000 0.750000 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Gd",
"B",
"O",
"F"
],
"chemical_system": "B-F-Gd-O",
"density": 6.4471946088448036,
"density_atomic": 0.08409551223131162,
"volume": 332.95474701412957,
"volume_molar": 7.161072690104564,
"formula_full": "Gd6 B4 O12 F6",
"formula_reduced": "Gd3B2(O2F)3",
"formula_anonymous": "A2B3C3D6",
"energy": -286.3946652,
"energy_per_atom": -10.228380900000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -275.3786652,
"band_gap": 2.8409000000000004,
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"is_magnetic": true,
"total_magnetization": 41.9968729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.936000Z",
"spacegroup": 15
},
{
"id": "mp-7853",
"created_at": "2022-09-04T14:41:15.340911Z",
"structure_string": "Na1 Tl3 S2 O6\n1.0\n2.998433 -5.193439 0.000000\n2.998433 5.193439 0.000000\n0.000000 0.000000 7.228675\nNa Tl S O\n1 3 2 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.319785 Tl\n0.333333 0.666667 0.680215 Tl\n0.000000 0.000000 0.000000 Tl\n0.333333 0.666667 0.212703 S\n0.666667 0.333333 0.787297 S\n0.393090 0.196545 0.701897 O\n0.803455 0.196545 0.701897 O\n0.803455 0.606910 0.701897 O\n0.196545 0.803455 0.298103 O\n0.606910 0.803455 0.298103 O\n0.196545 0.393090 0.298103 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Na",
"Tl",
"S",
"O"
],
"chemical_system": "Na-O-S-Tl",
"density": 5.873124785626289,
"density_atomic": 0.05330195853397125,
"volume": 225.13244034648312,
"volume_molar": 11.298160378406871,
"formula_full": "Na1 Tl3 S2 O6",
"formula_reduced": "NaTl3(SO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -65.22325962,
"energy_per_atom": -5.435271634999999,
"energy_above_hull": null,
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"energy_uncorrected": -61.10125961999999,
"band_gap": 2.8409000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.066000Z",
"spacegroup": 164
},
{
"id": "mp-977375",
"created_at": "2022-09-04T14:42:27.223835Z",
"structure_string": "Ho2 Br6\n1.0\n5.079814 -8.798495 0.000000\n5.079814 8.798495 0.000000\n0.000000 0.000000 3.740220\nHo Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Ho\n0.666667 0.333333 0.250000 Ho\n0.212567 0.425134 0.250000 Br\n0.574866 0.787433 0.250000 Br\n0.212567 0.787433 0.250000 Br\n0.787433 0.574866 0.750000 Br\n0.425134 0.212567 0.750000 Br\n0.787433 0.212567 0.750000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ho",
"Br"
],
"chemical_system": "Br-Ho",
"density": 4.019453872784889,
"density_atomic": 0.02392801327216858,
"volume": 334.3361569138316,
"volume_molar": 25.167742476156768,
"formula_full": "Ho2 Br6",
"formula_reduced": "HoBr3",
"formula_anonymous": "AB3",
"energy": -36.91093441,
"energy_per_atom": -4.61386680125,
"energy_above_hull": null,
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"energy_uncorrected": -33.70693441,
"band_gap": 2.8409,
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"total_magnetization": 2.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.034000Z",
"spacegroup": 194
},
{
"id": "mp-21322",
"created_at": "2022-09-04T14:41:34.507768Z",
"structure_string": "V2 Pb3 O8\n1.0\n6.963847 -2.906597 0.000000\n6.963847 2.906597 0.000000\n5.750681 0.000000 4.886015\nV Pb O\n2 3 8\ndirect\n0.595523 0.595523 0.595523 V\n0.404477 0.404477 0.404477 V\n0.799108 0.799108 0.799108 Pb\n0.200892 0.200892 0.200892 Pb\n0.000000 0.000000 0.000000 Pb\n0.680409 0.680409 0.680409 O\n0.319591 0.319591 0.319591 O\n0.731888 0.731888 0.237828 O\n0.237828 0.731888 0.731888 O\n0.731888 0.237828 0.731888 O\n0.762172 0.268112 0.268112 O\n0.268112 0.268112 0.762172 O\n0.268112 0.762172 0.268112 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 7.148316900536747,
"density_atomic": 0.06572408050270044,
"volume": 197.79660514939974,
"volume_molar": 9.162761523537123,
"formula_full": "V2 Pb3 O8",
"formula_reduced": "V2Pb3O8",
"formula_anonymous": "A2B3C8",
"energy": -95.33350249,
"energy_per_atom": -7.333346345384616,
"energy_above_hull": null,
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"energy_uncorrected": -86.43750249,
"band_gap": 2.8407000000000004,
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"updated_at": "2021-11-28T01:35:25.521000Z",
"spacegroup": 166
},
{
"id": "mp-863386",
"created_at": "2022-09-04T14:44:11.574220Z",
"structure_string": "Li18 Co18 P18 O72\n1.0\n7.482897 -12.960758 0.000000\n7.482897 12.960758 0.000000\n0.000000 0.000000 7.897742\nLi Co P O\n18 18 18 72\ndirect\n0.009836 0.690323 0.497364 Li\n0.339119 0.989052 0.572067 Li\n0.010948 0.350067 0.572067 Li\n0.333333 0.666667 0.663362 Li\n0.000000 0.000000 0.909389 Li\n0.000000 0.000000 0.409389 Li\n0.333333 0.666667 0.162418 Li\n0.309677 0.319513 0.497364 Li\n0.350067 0.339119 0.072067 Li\n0.680487 0.990164 0.497364 Li\n0.319513 0.009836 0.997364 Li\n0.649933 0.660881 0.572067 Li\n0.690323 0.680487 0.997364 Li\n0.666667 0.333333 0.163362 Li\n0.666667 0.333333 0.662418 Li\n0.989052 0.649933 0.072067 Li\n0.660881 0.010948 0.072067 Li\n0.990164 0.309677 0.997364 Li\n0.091132 0.870578 0.812354 Co\n0.113891 0.577478 0.750239 Co\n0.246802 0.798632 0.262254 Co\n0.201368 0.448170 0.262254 Co\n0.463587 0.886109 0.750239 Co\n0.129422 0.220554 0.812354 Co\n0.422522 0.536413 0.750239 Co\n0.220554 0.091132 0.312354 Co\n0.551830 0.753198 0.262254 Co\n0.448170 0.246802 0.762254 Co\n0.779446 0.908868 0.812354 Co\n0.577478 0.463587 0.250239 Co\n0.870578 0.779446 0.312354 Co\n0.536413 0.113891 0.250239 Co\n0.798632 0.551830 0.762254 Co\n0.753198 0.201368 0.762254 Co\n0.886109 0.422522 0.250239 Co\n0.908868 0.129422 0.312354 Co\n0.095110 0.870582 0.209277 P\n0.107495 0.575927 0.359766 P\n0.240365 0.796718 0.861851 P\n0.203282 0.443646 0.861851 P\n0.468432 0.892505 0.359766 P\n0.129418 0.224528 0.209277 P\n0.424073 0.531568 0.359766 P\n0.556354 0.759635 0.861851 P\n0.224528 0.095110 0.709277 P\n0.775472 0.904890 0.209277 P\n0.443646 0.240365 0.361851 P\n0.575927 0.468432 0.859766 P\n0.870582 0.775472 0.709277 P\n0.531568 0.107495 0.859766 P\n0.796718 0.556354 0.361851 P\n0.759635 0.203282 0.361851 P\n0.892505 0.424073 0.859766 P\n0.904890 0.129418 0.709277 P\n0.019148 0.894675 0.307499 O\n0.043275 0.813168 0.042486 O\n0.196280 0.973382 0.168087 O\n0.117801 0.798713 0.321798 O\n0.014189 0.557783 0.249746 O\n0.221012 0.873622 0.756117 O\n0.138703 0.694276 0.897485 O\n0.105051 0.630293 0.526198 O\n0.292423 0.852430 0.030488 O\n0.209512 0.649282 0.263733 O\n0.104732 0.472494 0.401136 O\n0.367761 0.895268 0.401136 O\n0.026618 0.222898 0.168087 O\n0.316056 0.773265 0.761092 O\n0.226735 0.542791 0.761092 O\n0.147570 0.439992 0.030488 O\n0.126378 0.347390 0.756117 O\n0.201287 0.319088 0.321798 O\n0.543594 0.985811 0.249746 O\n0.525243 0.894949 0.526198 O\n0.186832 0.230107 0.042486 O\n0.105325 0.124472 0.307499 O\n0.439771 0.790488 0.263733 O\n0.350718 0.560229 0.263733 O\n0.305724 0.444427 0.897485 O\n0.222898 0.196280 0.668087 O\n0.555573 0.861297 0.897485 O\n0.124472 0.019148 0.807499 O\n0.457209 0.683944 0.761092 O\n0.369707 0.474757 0.526198 O\n0.230107 0.043275 0.542486 O\n0.560008 0.707577 0.030488 O\n0.527506 0.632239 0.401136 O\n0.442217 0.456406 0.249746 O\n0.347390 0.221012 0.256117 O\n0.680912 0.882199 0.321798 O\n0.319088 0.117801 0.821798 O\n0.652610 0.778988 0.756117 O\n0.557783 0.543594 0.749746 O\n0.472494 0.367761 0.901136 O\n0.439992 0.292423 0.530488 O\n0.769893 0.956725 0.042486 O\n0.630293 0.525243 0.026198 O\n0.542791 0.316056 0.261092 O\n0.875528 0.980852 0.307499 O\n0.444427 0.138703 0.397485 O\n0.777102 0.803720 0.168087 O\n0.694276 0.555573 0.397485 O\n0.649282 0.439771 0.763733 O\n0.560229 0.209512 0.763733 O\n0.894675 0.875528 0.807499 O\n0.813168 0.769893 0.542486 O\n0.474757 0.105051 0.026198 O\n0.456406 0.014189 0.749746 O\n0.798713 0.680912 0.821798 O\n0.873622 0.652610 0.256117 O\n0.852430 0.560008 0.530488 O\n0.773265 0.457209 0.261092 O\n0.683944 0.226735 0.261092 O\n0.973382 0.777102 0.668087 O\n0.632239 0.104732 0.901136 O\n0.895268 0.527506 0.901136 O\n0.790488 0.350718 0.763733 O\n0.707577 0.147570 0.530488 O\n0.894949 0.369707 0.026198 O\n0.861297 0.305724 0.397485 O\n0.778988 0.126378 0.256117 O\n0.985811 0.442217 0.749746 O\n0.882199 0.201287 0.821798 O\n0.803720 0.026618 0.668087 O\n0.956725 0.186832 0.542486 O\n0.980852 0.105325 0.807499 O\n",
"nsites": 126,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.13832245773044,
"density_atomic": 0.0822502900597818,
"volume": 1531.909491242155,
"volume_molar": 7.321725863365273,
"formula_full": "Li18 Co18 P18 O72",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -913.71121065,
"energy_per_atom": -7.251676275,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:33.723000Z",
"spacegroup": 173
},
{
"id": "mp-1173863",
"created_at": "2022-09-04T14:41:08.402873Z",
"structure_string": "Mg6 Ti12 O30\n1.0\n11.292767 -0.870830 0.000000\n-1.502076 5.047138 0.000000\n0.000000 0.000000 10.075584\nMg Ti O\n6 12 30\ndirect\n0.066911 0.393099 0.251726 Mg\n0.285751 0.719771 0.432952 Mg\n0.380915 0.280229 0.932952 Mg\n0.599756 0.606901 0.751726 Mg\n0.731214 0.386276 0.251019 Mg\n0.935452 0.613724 0.751019 Mg\n0.042541 0.263575 0.559904 Ti\n0.044657 0.267312 0.938822 Ti\n0.269538 0.617776 0.751104 Ti\n0.290453 0.733599 0.061518 Ti\n0.376213 0.266401 0.561518 Ti\n0.397129 0.382224 0.251104 Ti\n0.624126 0.736425 0.059904 Ti\n0.622010 0.732688 0.438822 Ti\n0.710075 0.266743 0.568877 Ti\n0.709443 0.273910 0.934543 Ti\n0.956592 0.733257 0.068877 Ti\n0.957224 0.726090 0.434543 Ti\n0.016633 0.094684 0.113749 O\n0.019247 0.086333 0.385925 O\n0.083918 0.465195 0.747076 O\n0.107500 0.635881 0.070335 O\n0.096226 0.614286 0.434210 O\n0.226885 0.369758 0.569340 O\n0.224680 0.383486 0.930117 O\n0.263450 0.523621 0.242845 O\n0.317393 0.911493 0.623156 O\n0.316622 0.886729 0.883194 O\n0.350044 0.113271 0.383194 O\n0.349274 0.088507 0.123156 O\n0.403217 0.476379 0.742845 O\n0.439781 0.630242 0.069340 O\n0.441986 0.616514 0.430117 O\n0.559167 0.364119 0.570335 O\n0.570441 0.385714 0.934210 O\n0.582749 0.534805 0.247076 O\n0.650034 0.905316 0.613749 O\n0.647420 0.913667 0.885925 O\n0.682442 0.082516 0.386185 O\n0.688054 0.090457 0.112735 O\n0.741588 0.437809 0.748079 O\n0.771791 0.631160 0.066343 O\n0.766204 0.611143 0.436243 O\n0.894876 0.368840 0.566343 O\n0.900463 0.388857 0.936243 O\n0.925078 0.562191 0.248079 O\n0.978613 0.909543 0.612735 O\n0.984225 0.917484 0.886185 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.5520238734454583,
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"volume": 561.0901354739974,
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"formula_full": "Mg6 Ti12 O30",
"formula_reduced": "MgTi2O5",
"formula_anonymous": "AB2C5",
"energy": -417.21513938,
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},
{
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C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-995204",
"created_at": "2022-09-04T14:47:17.983535Z",
"structure_string": "H16 C24 O4\n1.0\n5.596238 0.000000 0.000000\n0.000000 8.132189 0.000000\n0.000000 0.000000 9.724980\nH C O\n16 24 4\ndirect\n0.865503 0.329756 0.965723 H\n0.634497 0.170244 0.465723 H\n0.865503 0.670244 0.534277 H\n0.634497 0.829756 0.034277 H\n0.134497 0.670244 0.034277 H\n0.365503 0.829756 0.534277 H\n0.134497 0.329756 0.465723 H\n0.365503 0.170244 0.965723 H\n0.657428 0.329273 0.191935 H\n0.842572 0.170727 0.691935 H\n0.657428 0.670727 0.308065 H\n0.842572 0.829273 0.808065 H\n0.342572 0.670727 0.808065 H\n0.157428 0.829273 0.308065 H\n0.342572 0.329273 0.691935 H\n0.157428 0.170727 0.191935 H\n0.590403 0.405294 0.108344 C\n0.909597 0.094706 0.608344 C\n0.590403 0.594706 0.391656 C\n0.909597 0.905294 0.891656 C\n0.409597 0.594706 0.891656 C\n0.090403 0.905294 0.391656 C\n0.409597 0.405294 0.608344 C\n0.090403 0.094706 0.108344 C\n0.614528 0.498688 0.872832 C\n0.885472 0.001312 0.372832 C\n0.614528 0.501312 0.627168 C\n0.885472 0.998688 0.127168 C\n0.385472 0.501312 0.127168 C\n0.114528 0.998688 0.627168 C\n0.385472 0.498688 0.372832 C\n0.114528 0.001312 0.872832 C\n0.705940 0.404210 0.980950 C\n0.794060 0.095790 0.480950 C\n0.705940 0.595790 0.519050 C\n0.794060 0.904210 0.019050 C\n0.294060 0.595790 0.019050 C\n0.205940 0.904210 0.519050 C\n0.294060 0.404210 0.480950 C\n0.205940 0.095790 0.980950 C\n0.742815 0.500000 0.750000 O\n0.757185 0.000000 0.250000 O\n0.257185 0.500000 0.250000 O\n0.242815 0.000000 0.750000 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.3821477852674153,
"density_atomic": 0.0994169235949233,
"volume": 442.58058295264783,
"volume_molar": 6.057460382235686,
"formula_full": "H16 C24 O4",
"formula_reduced": "H4C6O",
"formula_anonymous": "AB4C6",
"energy": -305.42153074000004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.375000Z",
"spacegroup": 60
}
]
}