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{
"id": "mp-1225968",
"created_at": "2022-09-04T14:39:34.170195Z",
"structure_string": "Mn4 H120 C24 Se20 N24\n1.0\n0.000000 -0.000000 -8.832382\n0.000000 -12.832935 0.000000\n-20.525192 0.000000 0.000000\nMn H C Se N\n4 120 24 20 24\ndirect\n0.750000 0.750000 0.080699 Mn\n0.750000 0.250000 0.419301 Mn\n0.250000 0.250000 0.919301 Mn\n0.250000 0.750000 0.580699 Mn\n0.933067 0.673808 0.938682 H\n0.933067 0.326192 0.561318 H\n0.566933 0.826192 0.938682 H\n0.566933 0.173808 0.561318 H\n0.066933 0.326192 0.061318 H\n0.066933 0.673808 0.438682 H\n0.433067 0.173808 0.061318 H\n0.433067 0.826192 0.438682 H\n0.535898 0.667474 0.167885 H\n0.535898 0.332526 0.332115 H\n0.964102 0.832526 0.167885 H\n0.964102 0.167474 0.332115 H\n0.464102 0.332526 0.832115 H\n0.464102 0.667474 0.667885 H\n0.035898 0.167474 0.832115 H\n0.035898 0.832526 0.667885 H\n0.933059 0.569547 0.087989 H\n0.933059 0.430453 0.412011 H\n0.566941 0.930453 0.087989 H\n0.566941 0.069547 0.412011 H\n0.066941 0.430453 0.912011 H\n0.066941 0.569547 0.587989 H\n0.433059 0.069547 0.912011 H\n0.433059 0.930453 0.587989 H\n0.860540 0.852897 0.970077 H\n0.860540 0.147103 0.529923 H\n0.639460 0.647103 0.970077 H\n0.639460 0.352897 0.529923 H\n0.139460 0.147103 0.029923 H\n0.139460 0.852897 0.470077 H\n0.360540 0.352897 0.029923 H\n0.360540 0.647103 0.470077 H\n0.813580 0.549344 0.028837 H\n0.813580 0.450656 0.471163 H\n0.686420 0.950656 0.028837 H\n0.686420 0.049344 0.471163 H\n0.186420 0.450656 0.971163 H\n0.186420 0.549344 0.528837 H\n0.313580 0.049344 0.971163 H\n0.313580 0.950656 0.528837 H\n0.617259 0.492490 0.101440 H\n0.617259 0.507510 0.398560 H\n0.882741 0.007510 0.101440 H\n0.882741 0.992490 0.398560 H\n0.382741 0.507510 0.898560 H\n0.382741 0.492490 0.601440 H\n0.117259 0.992490 0.898560 H\n0.117259 0.007510 0.601440 H\n0.482602 0.778236 0.251705 H\n0.482602 0.221764 0.248295 H\n0.017398 0.721764 0.251705 H\n0.017398 0.278236 0.248295 H\n0.517398 0.221764 0.748295 H\n0.517398 0.778236 0.751705 H\n0.982602 0.278236 0.748295 H\n0.982602 0.721764 0.751705 H\n0.518015 0.887882 0.201430 H\n0.518015 0.112118 0.298570 H\n0.981985 0.612118 0.201430 H\n0.981985 0.387882 0.298570 H\n0.481985 0.112118 0.798570 H\n0.481985 0.887882 0.701430 H\n0.018015 0.387882 0.798570 H\n0.018015 0.612118 0.701430 H\n0.072188 0.771649 0.924001 H\n0.072188 0.228351 0.575999 H\n0.427812 0.728351 0.924001 H\n0.427812 0.271649 0.575999 H\n0.927812 0.228351 0.075999 H\n0.927812 0.771649 0.424001 H\n0.572188 0.271649 0.075999 H\n0.572188 0.728351 0.424001 H\n0.672702 0.815752 0.233818 H\n0.672702 0.184248 0.266182 H\n0.827298 0.684248 0.233818 H\n0.827298 0.315752 0.266182 H\n0.327298 0.184248 0.766182 H\n0.327298 0.815752 0.733818 H\n0.172702 0.315752 0.766182 H\n0.172702 0.684248 0.733818 H\n0.739901 0.517857 0.168141 H\n0.739901 0.482143 0.331859 H\n0.760099 0.982143 0.168141 H\n0.760099 0.017857 0.331859 H\n0.260099 0.482143 0.831859 H\n0.260099 0.517857 0.668141 H\n0.239901 0.017857 0.831859 H\n0.239901 0.982143 0.668141 H\n0.460783 0.763685 0.128263 H\n0.460783 0.236315 0.371737 H\n0.039217 0.736315 0.128263 H\n0.039217 0.263685 0.371737 H\n0.539217 0.236315 0.871737 H\n0.539217 0.763685 0.628263 H\n0.960783 0.263685 0.871737 H\n0.960783 0.736315 0.628263 H\n0.992228 0.854174 0.025459 H\n0.992228 0.145826 0.474541 H\n0.507772 0.645826 0.025459 H\n0.507772 0.354174 0.474541 H\n0.007772 0.145826 0.974541 H\n0.007772 0.854174 0.525459 H\n0.492228 0.354174 0.974541 H\n0.492228 0.645826 0.525459 H\n0.086593 0.687725 0.993695 H\n0.086593 0.312275 0.506305 H\n0.413407 0.812275 0.993695 H\n0.413407 0.187725 0.506305 H\n0.913407 0.312275 0.006305 H\n0.913407 0.687725 0.493695 H\n0.586593 0.187725 0.006305 H\n0.586593 0.812275 0.493695 H\n0.785150 0.417229 0.111731 H\n0.785150 0.582771 0.388269 H\n0.714850 0.082771 0.111731 H\n0.714850 0.917229 0.388269 H\n0.214850 0.582771 0.888269 H\n0.214850 0.417229 0.611731 H\n0.285150 0.917229 0.888269 H\n0.285150 0.082771 0.611731 H\n0.736690 0.495954 0.116418 C\n0.736690 0.504046 0.383582 C\n0.763310 0.004046 0.116418 C\n0.763310 0.995954 0.383582 C\n0.263310 0.504046 0.883582 C\n0.263310 0.495954 0.616418 C\n0.236690 0.995954 0.883582 C\n0.236690 0.004046 0.616418 C\n0.557740 0.809267 0.213677 C\n0.557740 0.190733 0.286323 C\n0.942260 0.690733 0.213677 C\n0.942260 0.309267 0.286323 C\n0.442260 0.190733 0.786323 C\n0.442260 0.809267 0.713677 C\n0.057740 0.309267 0.786323 C\n0.057740 0.690733 0.713677 C\n0.007781 0.730974 0.962181 C\n0.007781 0.269026 0.537819 C\n0.492219 0.769026 0.962181 C\n0.492219 0.230974 0.537819 C\n0.992219 0.269026 0.037819 C\n0.992219 0.730974 0.462181 C\n0.507781 0.230974 0.037819 C\n0.507781 0.769026 0.462181 C\n0.282789 0.571529 0.336016 Se\n0.282789 0.428471 0.163984 Se\n0.217211 0.928471 0.336016 Se\n0.217211 0.071529 0.163984 Se\n0.717211 0.428471 0.663983 Se\n0.717211 0.571529 0.836017 Se\n0.782789 0.071529 0.663983 Se\n0.782789 0.928471 0.836017 Se\n0.240291 0.442588 0.415572 Se\n0.240291 0.557412 0.084428 Se\n0.259709 0.057412 0.415572 Se\n0.259709 0.942588 0.084428 Se\n0.759709 0.557412 0.584428 Se\n0.759709 0.442588 0.915572 Se\n0.740291 0.942588 0.584428 Se\n0.740291 0.057412 0.915572 Se\n0.432900 0.500000 0.250000 Se\n0.067100 0.000000 0.250000 Se\n0.567100 0.500000 0.750000 Se\n0.932900 0.000000 0.750000 Se\n0.818904 0.573345 0.076734 N\n0.818904 0.426655 0.423266 N\n0.681096 0.926655 0.076734 N\n0.681096 0.073345 0.423266 N\n0.181096 0.426655 0.923266 N\n0.181096 0.573345 0.576734 N\n0.318904 0.073345 0.923266 N\n0.318904 0.926655 0.576734 N\n0.918486 0.804948 0.001665 N\n0.918486 0.195052 0.498335 N\n0.581514 0.695052 0.001665 N\n0.581514 0.304948 0.498335 N\n0.081514 0.195052 0.998335 N\n0.081514 0.804948 0.501665 N\n0.418486 0.304948 0.998335 N\n0.418486 0.695052 0.501665 N\n0.555928 0.743289 0.154441 N\n0.555928 0.256711 0.345559 N\n0.944072 0.756711 0.154441 N\n0.944072 0.243289 0.345559 N\n0.444072 0.256711 0.845559 N\n0.444072 0.743289 0.654441 N\n0.055928 0.243289 0.845559 N\n0.055928 0.756711 0.654441 N\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-Mn-N-Se",
"density": 1.8160600412037715,
"density_atomic": 0.08252968012019261,
"volume": 2326.435770990262,
"volume_molar": 7.296939417709626,
"formula_full": "Mn4 H120 C24 Se20 N24",
"formula_reduced": "MnH30C6Se5N6",
"formula_anonymous": "AB5C6D6E30",
"energy": -991.43551441,
"energy_per_atom": -5.163726637552084,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -973.33151441,
"band_gap": 0.8027,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.222000Z",
"spacegroup": 52
},
{
"id": "mp-766336",
"created_at": "2022-09-04T14:42:44.059357Z",
"structure_string": "Ba6 Ca11 I34\n1.0\n11.575528 0.000000 0.000000\n4.663038 14.158329 0.000000\n4.953987 0.621302 14.194735\nBa Ca I\n6 11 34\ndirect\n0.341980 0.341056 0.026339 Ba\n0.234974 0.659538 0.322055 Ba\n0.401713 0.066766 0.773890 Ba\n0.598287 0.933234 0.226110 Ba\n0.765026 0.340462 0.677945 Ba\n0.658020 0.658944 0.973661 Ba\n0.000000 0.000000 0.500000 Ca\n0.194513 0.997693 0.185726 Ca\n0.105489 0.752100 0.014382 Ca\n0.276550 0.261653 0.380238 Ca\n0.192517 0.491411 0.703587 Ca\n0.312639 0.754946 0.695218 Ca\n0.687361 0.245054 0.304782 Ca\n0.807483 0.508589 0.296413 Ca\n0.723450 0.738347 0.619762 Ca\n0.894511 0.247900 0.985618 Ca\n0.805487 0.002307 0.814274 Ca\n0.166453 0.125344 0.006013 I\n0.105290 0.401406 0.261083 I\n0.101185 0.156449 0.530517 I\n0.352057 0.134829 0.204545 I\n0.049380 0.848731 0.197177 I\n0.074152 0.376289 0.885149 I\n0.177767 0.388601 0.550372 I\n0.345597 0.611428 0.069250 I\n0.448986 0.387507 0.257967 I\n0.043018 0.874826 0.677906 I\n0.524016 0.112699 0.417708 I\n0.169297 0.629206 0.848305 I\n0.274868 0.886111 0.364277 I\n0.314763 0.626642 0.541478 I\n0.459729 0.876189 0.074152 I\n0.747561 0.117917 0.133253 I\n0.437827 0.353971 0.758042 I\n0.562173 0.646029 0.241958 I\n0.252439 0.882083 0.866747 I\n0.540271 0.123811 0.925848 I\n0.685237 0.373358 0.458522 I\n0.725132 0.113889 0.635723 I\n0.830703 0.370794 0.151695 I\n0.475984 0.887301 0.582292 I\n0.956982 0.125174 0.322094 I\n0.551014 0.612493 0.742033 I\n0.654403 0.388572 0.930750 I\n0.822233 0.611399 0.449628 I\n0.925848 0.623711 0.114851 I\n0.950620 0.151269 0.802823 I\n0.647943 0.865171 0.795455 I\n0.898815 0.843551 0.469483 I\n0.894710 0.598594 0.738917 I\n0.833547 0.874656 0.993987 I\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.9826292883470362,
"density_atomic": 0.021922499923699414,
"volume": 2326.3770180181973,
"volume_molar": 27.47013698693067,
"formula_full": "Ba6 Ca11 I34",
"formula_reduced": "Ba6Ca11I34",
"formula_anonymous": "A6B11C34",
"energy": -180.0068648,
"energy_per_atom": -3.5295463686274506,
"energy_above_hull": null,
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"energy_uncorrected": -167.1208648,
"band_gap": 3.4093,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.249000Z",
"spacegroup": 2
},
{
"id": "mp-736257",
"created_at": "2022-09-04T14:39:34.805690Z",
"structure_string": "Te2 As4 C96 Cl8\n1.0\n16.147479 0.000000 0.000000\n0.000000 10.730934 0.000000\n0.000000 9.618313 13.425018\nTe As C Cl\n2 4 96 8\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.588182 0.679182 0.076285 As\n0.911818 0.679182 0.576285 As\n0.411818 0.320818 0.923715 As\n0.088182 0.320818 0.423715 As\n0.721371 0.832050 0.110993 C\n0.778629 0.832050 0.610993 C\n0.278629 0.167950 0.889007 C\n0.221371 0.167950 0.389007 C\n0.771566 0.889347 0.145697 C\n0.728434 0.889347 0.645697 C\n0.228434 0.110653 0.854303 C\n0.271566 0.110653 0.354303 C\n0.721414 0.854636 0.220437 C\n0.778586 0.854636 0.720437 C\n0.278586 0.145364 0.779563 C\n0.221414 0.145364 0.279563 C\n0.652482 0.796029 0.274684 C\n0.847518 0.796029 0.774684 C\n0.347518 0.203971 0.725316 C\n0.152482 0.203971 0.225316 C\n0.619518 0.752483 0.220885 C\n0.880482 0.752483 0.720885 C\n0.380482 0.247517 0.779115 C\n0.119518 0.247517 0.279115 C\n0.644248 0.761048 0.137000 C\n0.855752 0.761048 0.637000 C\n0.355752 0.238952 0.863000 C\n0.144248 0.238952 0.363000 C\n0.407055 0.690597 0.079476 C\n0.092945 0.690597 0.579476 C\n0.592945 0.309403 0.920524 C\n0.907055 0.309403 0.420524 C\n0.326870 0.671752 0.104364 C\n0.173130 0.671752 0.604364 C\n0.673130 0.328248 0.895636 C\n0.826870 0.328248 0.395636 C\n0.338277 0.556474 0.199669 C\n0.161723 0.556474 0.699669 C\n0.661723 0.443526 0.800331 C\n0.838277 0.443526 0.300331 C\n0.385391 0.456109 0.277888 C\n0.114609 0.456109 0.777888 C\n0.614609 0.543891 0.722112 C\n0.885391 0.543891 0.222112 C\n0.457114 0.505279 0.228687 C\n0.042886 0.505279 0.728687 C\n0.542886 0.494721 0.771313 C\n0.957114 0.494721 0.271313 C\n0.479942 0.617970 0.131283 C\n0.020058 0.617970 0.631283 C\n0.520058 0.382030 0.868717 C\n0.979942 0.382030 0.368717 C\n0.553971 0.804189 0.867961 C\n0.946029 0.804189 0.367961 C\n0.446029 0.195811 0.132039 C\n0.053971 0.195811 0.632039 C\n0.541455 0.893222 0.769216 C\n0.958545 0.893222 0.269216 C\n0.458545 0.106778 0.230784 C\n0.041455 0.106778 0.730784 C\n0.560977 0.024515 0.756964 C\n0.939023 0.024515 0.256964 C\n0.439023 0.975485 0.243036 C\n0.060977 0.975485 0.743036 C\n0.585862 0.108716 0.788448 C\n0.914138 0.108716 0.288448 C\n0.414138 0.891284 0.211552 C\n0.085862 0.891284 0.711552 C\n0.591841 0.988047 0.884084 C\n0.908159 0.988047 0.384084 C\n0.408159 0.011953 0.115916 C\n0.091841 0.011953 0.615916 C\n0.579346 0.830883 0.937193 C\n0.920654 0.830883 0.437193 C\n0.420654 0.169117 0.062807 C\n0.079346 0.169117 0.562807 C\n0.645083 0.356513 0.168034 C\n0.854917 0.356513 0.668034 C\n0.354917 0.643487 0.831966 C\n0.145083 0.643487 0.331966 C\n0.686112 0.232935 0.189381 C\n0.813888 0.232935 0.689381 C\n0.313888 0.767065 0.810619 C\n0.186112 0.767065 0.310619 C\n0.739657 0.310325 0.113898 C\n0.760343 0.310325 0.613898 C\n0.260343 0.689675 0.886102 C\n0.239657 0.689675 0.386102 C\n0.770290 0.438497 0.033182 C\n0.729710 0.438497 0.533182 C\n0.229710 0.561503 0.966818 C\n0.270290 0.561503 0.466818 C\n0.716885 0.531446 0.034875 C\n0.783115 0.531446 0.534875 C\n0.283115 0.468554 0.965125 C\n0.216885 0.468554 0.465125 C\n0.650217 0.513180 0.094442 C\n0.849783 0.513180 0.594442 C\n0.349783 0.486820 0.905558 C\n0.150217 0.486820 0.405558 C\n0.605236 0.884940 0.449635 Cl\n0.894764 0.884940 0.949635 Cl\n0.394764 0.115060 0.550365 Cl\n0.105236 0.115060 0.050365 Cl\n0.596532 0.217474 0.449408 Cl\n0.903468 0.217474 0.949408 Cl\n0.403468 0.782526 0.550592 Cl\n0.096532 0.782526 0.050592 Cl\n",
"nsites": 110,
"nelements": 4,
"elements": [
"Te",
"As",
"C",
"Cl"
],
"chemical_system": "As-C-Cl-Te",
"density": 1.4216100298277456,
"density_atomic": 0.04728632429159225,
"volume": 2326.253978247122,
"volume_molar": 12.735480818649226,
"formula_full": "Te2 As4 C96 Cl8",
"formula_reduced": "TeAs2(C12Cl)4",
"formula_anonymous": "AB2C4D48",
"energy": -760.6353666,
"energy_per_atom": -6.914866969090909,
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"energy_uncorrected": -755.7233666,
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"updated_at": "2021-11-28T01:34:43.928000Z",
"spacegroup": 14
},
{
"id": "mp-604327",
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{
"id": "mp-559420",
"created_at": "2022-09-04T14:43:19.343483Z",
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