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{
"count": 146323,
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"results": [
{
"id": "mp-690847",
"created_at": "2022-09-04T14:44:31.620384Z",
"structure_string": "As4 H8 C8 N4 Cl8 O4\n1.0\n2.765248 -7.231618 0.000000\n2.765248 7.231618 0.000000\n0.000000 0.000000 17.456933\nAs H C N Cl O\n4 8 8 4 8 4\ndirect\n0.373560 0.626440 0.708054 As\n0.626440 0.373560 0.291946 As\n0.126440 0.873560 0.208054 As\n0.873560 0.126440 0.791946 As\n0.839142 0.514074 0.840062 H\n0.514074 0.839142 0.159938 H\n0.014074 0.339142 0.340062 H\n0.339142 0.014074 0.659938 H\n0.160858 0.485926 0.159938 H\n0.485926 0.160858 0.840062 H\n0.985926 0.660858 0.659938 H\n0.660858 0.985926 0.340062 H\n0.637331 0.362669 0.863296 C\n0.362669 0.637331 0.136704 C\n0.862669 0.137331 0.363296 C\n0.137331 0.862669 0.636704 C\n0.531224 0.468776 0.974117 C\n0.468776 0.531224 0.025883 C\n0.968776 0.031224 0.474117 C\n0.031224 0.968776 0.525883 C\n0.585625 0.414375 0.921267 N\n0.414375 0.585625 0.078733 N\n0.914375 0.085625 0.421267 N\n0.085625 0.914375 0.578733 N\n0.251912 0.748088 0.838899 Cl\n0.748088 0.251912 0.161101 Cl\n0.248088 0.751912 0.338899 Cl\n0.751912 0.248088 0.661101 Cl\n0.458756 0.541244 0.595578 Cl\n0.541244 0.458756 0.404422 Cl\n0.041244 0.958756 0.095578 Cl\n0.958756 0.041244 0.904422 Cl\n0.690632 0.809368 0.750000 O\n0.809368 0.690632 0.250000 O\n0.309368 0.190632 0.250000 O\n0.190632 0.309368 0.750000 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"As",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-H-N-O",
"density": 1.9205051469856749,
"density_atomic": 0.05156262230709995,
"volume": 698.180162086965,
"volume_molar": 11.679275588686997,
"formula_full": "As4 H8 C8 N4 Cl8 O4",
"formula_reduced": "AsH2C2NCl2O",
"formula_anonymous": "ABCD2E2F2",
"energy": -201.98044228,
"energy_per_atom": -5.610567841111111,
"energy_above_hull": null,
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"energy_uncorrected": -192.87644228,
"band_gap": 0.4762,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001099,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.295000Z",
"spacegroup": 64
},
{
"id": "mp-1106075",
"created_at": "2022-09-04T14:47:18.724482Z",
"structure_string": "K2 Au2 C4 N4 Cl4 O2\n1.0\n0.123139 0.000000 -6.293451\n0.000000 -8.129499 0.000000\n-8.488124 4.064749 1.930971\nK Au C N Cl O\n2 2 4 4 4 2\ndirect\n0.250000 0.323636 0.000000 K\n0.750000 0.676364 0.000000 K\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.808863 0.478727 0.295744 C\n0.691137 0.182983 0.704256 C\n0.191137 0.521273 0.704256 C\n0.308863 0.817017 0.295744 C\n0.694333 0.469300 0.178534 N\n0.805667 0.290766 0.821466 N\n0.305667 0.530700 0.821466 N\n0.194333 0.709234 0.178534 N\n0.240245 0.326880 0.358381 Cl\n0.259755 0.968499 0.641619 Cl\n0.759755 0.673120 0.641619 Cl\n0.740245 0.031501 0.358381 Cl\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"K",
"Au",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-K-N-O",
"density": 2.880642059129422,
"density_atomic": 0.04163375393926671,
"volume": 432.3415089174405,
"volume_molar": 14.46456346162012,
"formula_full": "K2 Au2 C4 N4 Cl4 O2",
"formula_reduced": "KAuC2N2Cl2O",
"formula_anonymous": "ABCD2E2F2",
"energy": -98.85160947,
"energy_per_atom": -5.491756081666667,
"energy_above_hull": null,
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"energy_uncorrected": -93.57760947,
"band_gap": 0.0285000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.709000Z",
"spacegroup": 15
},
{
"id": "mp-1212142",
"created_at": "2022-09-04T14:40:26.669815Z",
"structure_string": "K4 Cu8 H8 C8 Br4 N8 O4\n1.0\n-7.817089 0.000000 0.000000\n0.000000 0.000000 -9.341957\n0.000000 -10.675804 0.000000\nK Cu H C Br N O\n4 8 8 8 4 8 4\ndirect\n0.560974 0.420307 0.750000 K\n0.439026 0.579693 0.250000 K\n0.939026 0.920307 0.250000 K\n0.060974 0.079693 0.750000 K\n0.745663 0.775855 0.935388 Cu\n0.254337 0.224145 0.064612 Cu\n0.754337 0.275855 0.064612 Cu\n0.254337 0.224145 0.435388 Cu\n0.245663 0.724145 0.935388 Cu\n0.745663 0.775855 0.564612 Cu\n0.245663 0.724145 0.564612 Cu\n0.754337 0.275855 0.435388 Cu\n0.963434 0.417942 0.821503 H\n0.036566 0.582058 0.178497 H\n0.536566 0.917942 0.178497 H\n0.036566 0.582058 0.321503 H\n0.463434 0.082058 0.821503 H\n0.963434 0.417942 0.678497 H\n0.463434 0.082058 0.678497 H\n0.536566 0.917942 0.321503 H\n0.741713 0.593017 0.499690 C\n0.258287 0.406983 0.500310 C\n0.758287 0.093017 0.500310 C\n0.258287 0.406983 0.999690 C\n0.241713 0.906983 0.499690 C\n0.741713 0.593017 0.000310 C\n0.241713 0.906983 0.000310 C\n0.758287 0.093017 0.999690 C\n0.999759 0.733636 0.750000 Br\n0.000241 0.266364 0.250000 Br\n0.500241 0.233636 0.250000 Br\n0.499759 0.766364 0.750000 Br\n0.759018 0.972925 0.965545 N\n0.240982 0.027075 0.034455 N\n0.740982 0.472925 0.034455 N\n0.240982 0.027075 0.465545 N\n0.259018 0.527075 0.965545 N\n0.759018 0.972925 0.534455 N\n0.259018 0.527075 0.534455 N\n0.740982 0.472925 0.465545 N\n0.929905 0.359125 0.750000 O\n0.070095 0.640875 0.250000 O\n0.570095 0.859125 0.250000 O\n0.429905 0.140875 0.750000 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"K",
"Cu",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Cu-H-K-N-O",
"density": 2.6934631754474756,
"density_atomic": 0.056437681473348905,
"volume": 779.6209704464517,
"volume_molar": 10.670425507900756,
"formula_full": "K4 Cu8 H8 C8 Br4 N8 O4",
"formula_reduced": "KCu2H2C2BrN2O",
"formula_anonymous": "ABCD2E2F2G2",
"energy": -256.52018654,
"energy_per_atom": -5.830004239545454,
"energy_above_hull": null,
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"energy_uncorrected": -248.74818654,
"band_gap": 2.058,
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"is_magnetic": false,
"total_magnetization": 0.0018831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.123000Z",
"spacegroup": 62
},
{
"id": "mp-1201468",
"created_at": "2022-09-04T14:44:03.825016Z",
"structure_string": "K2 P2 H24 Pt2 C4 N4 Cl4 O8\n1.0\n7.740287 0.012417 2.913033\n0.400546 8.839945 0.736709\n-0.042525 -0.118585 8.954006\nK P H Pt C N Cl O\n2 2 24 2 4 4 4 8\ndirect\n0.423466 0.217712 0.580196 K\n0.576534 0.782288 0.419804 K\n0.182095 0.782327 0.268022 P\n0.817905 0.217673 0.731978 P\n0.206040 0.544824 0.406755 H\n0.793960 0.455176 0.593245 H\n0.381391 0.562867 0.222807 H\n0.618609 0.437133 0.777193 H\n0.402498 0.803996 0.006237 H\n0.597502 0.196004 0.993763 H\n0.239541 0.953797 0.038642 H\n0.760459 0.046203 0.961358 H\n0.023347 0.501336 0.248966 H\n0.976653 0.498664 0.751034 H\n0.185245 0.372876 0.225379 H\n0.814755 0.627124 0.774621 H\n0.138649 0.025794 0.680400 H\n0.861351 0.974206 0.319600 H\n0.043067 0.766013 0.017421 H\n0.956933 0.233987 0.982579 H\n0.206957 0.794852 0.850471 H\n0.793043 0.205148 0.149529 H\n0.143208 0.195936 0.472324 H\n0.856792 0.804064 0.527676 H\n0.258398 0.091404 0.338466 H\n0.741602 0.908596 0.661534 H\n0.227834 0.901259 0.560717 H\n0.772166 0.098741 0.439283 H\n0.221584 0.516243 0.955868 Pt\n0.778416 0.483757 0.044132 Pt\n0.240577 0.580114 0.279508 C\n0.759423 0.419886 0.720492 C\n0.262569 0.830742 0.053808 C\n0.737431 0.169258 0.946192 C\n0.155957 0.485478 0.200618 N\n0.844043 0.514522 0.799382 N\n0.175382 0.748723 0.966242 N\n0.824618 0.251277 0.033758 N\n0.267343 0.254124 0.947707 Cl\n0.732657 0.745876 0.052293 Cl\n0.294172 0.549221 0.679472 Cl\n0.705828 0.450779 0.320528 Cl\n0.280105 0.866158 0.348982 O\n0.719895 0.133842 0.651018 O\n0.985096 0.803606 0.326552 O\n0.014904 0.196394 0.673448 O\n0.240317 0.197610 0.368521 O\n0.759683 0.802390 0.631479 O\n0.229717 0.942632 0.660042 O\n0.770283 0.057368 0.339958 O\n",
"nsites": 50,
"nelements": 8,
"elements": [
"K",
"P",
"H",
"Pt",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-K-N-O-P-Pt",
"density": 2.509726635739156,
"density_atomic": 0.08139951030394321,
"volume": 614.2543095566739,
"volume_molar": 7.398251829173807,
"formula_full": "K2 P2 H24 Pt2 C4 N4 Cl4 O8",
"formula_reduced": "KPH12PtC2N2(ClO2)2",
"formula_anonymous": "ABCD2E2F2G4H12",
"energy": -271.31046355,
"energy_per_atom": -5.426209271,
"energy_above_hull": null,
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"energy_uncorrected": -261.91446355,
"band_gap": 2.5977,
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"is_magnetic": false,
"total_magnetization": 0.0014738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.666000Z",
"spacegroup": 2
},
{
"id": "mp-1221915",
"created_at": "2022-09-04T14:46:35.762978Z",
"structure_string": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2\n1.0\n7.252826 0.000000 0.000000\n-0.017183 10.004436 0.000000\n-3.457952 -0.082600 10.432235\nNa Ca Zr Mn Fe Si O F\n4 4 4 2 2 8 34 2\ndirect\n0.662106 0.884209 0.070068 Na\n0.342427 0.385349 0.427241 Na\n0.343968 0.114005 0.928694 Na\n0.656614 0.617212 0.567978 Na\n0.480694 0.606332 0.203832 Ca\n0.525557 0.107784 0.303982 Ca\n0.527115 0.391266 0.804840 Ca\n0.482986 0.896416 0.704111 Ca\n0.976632 0.600452 0.209341 Zr\n0.023151 0.103807 0.292425 Zr\n0.021780 0.394771 0.790945 Zr\n0.976646 0.900050 0.711884 Zr\n0.846209 0.116525 0.939887 Mn\n0.137053 0.624175 0.558371 Mn\n0.134885 0.874422 0.058003 Fe\n0.839133 0.390497 0.438383 Fe\n0.782625 0.831157 0.379934 Si\n0.214560 0.326148 0.119058 Si\n0.216339 0.172014 0.619282 Si\n0.782668 0.669867 0.879607 Si\n0.332457 0.830719 0.383943 Si\n0.667503 0.330047 0.116906 Si\n0.668539 0.169903 0.615974 Si\n0.332339 0.671334 0.885458 Si\n0.787897 0.736763 0.258824 O\n0.222555 0.235412 0.244584 O\n0.222739 0.264843 0.744967 O\n0.785410 0.762385 0.757224 O\n0.031953 0.510302 0.379394 O\n0.960107 0.018802 0.121459 O\n0.953122 0.471376 0.615498 O\n0.031141 0.988241 0.883329 O\n0.825649 0.985707 0.349628 O\n0.172878 0.481003 0.149334 O\n0.175830 0.018090 0.654196 O\n0.826151 0.515325 0.847699 O\n0.549994 0.828258 0.366339 O\n0.440547 0.321190 0.116729 O\n0.444190 0.176768 0.620830 O\n0.550522 0.671907 0.868564 O\n0.341385 0.741646 0.019553 O\n0.673461 0.238909 0.484788 O\n0.671561 0.258709 0.984752 O\n0.343877 0.761201 0.518247 O\n0.274544 0.989995 0.376081 O\n0.721709 0.489040 0.120037 O\n0.724786 0.010827 0.622388 O\n0.271172 0.512280 0.873496 O\n0.203158 0.748161 0.255475 O\n0.792069 0.253103 0.249029 O\n0.791735 0.251058 0.746515 O\n0.204483 0.753891 0.757524 O\n0.909872 0.721031 0.021260 O\n0.082521 0.226414 0.480717 O\n0.075759 0.268066 0.980697 O\n0.908806 0.779670 0.521780 O\n0.617208 0.492774 0.380868 O\n0.629891 0.009091 0.883844 O\n0.403273 0.002780 0.116087 F\n0.404061 0.496519 0.618120 F\n",
"nsites": 60,
"nelements": 8,
"elements": [
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"Ca",
"Zr",
"Mn",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Mn-Na-O-Si-Zr",
"density": 3.6094552661149737,
"density_atomic": 0.07926364136871406,
"volume": 756.9674943508518,
"volume_molar": 7.597608002875556,
"formula_full": "Na4 Ca4 Zr4 Mn2 Fe2 Si8 O34 F2",
"formula_reduced": "Na2Ca2Zr2MnFeSi4O17F",
"formula_anonymous": "ABCD2E2F2G4H17",
"energy": -485.87083152,
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"band_gap": 1.7381000000000002,
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"updated_at": "2021-11-28T01:37:43.145000Z",
"spacegroup": 1
},
{
"id": "mp-1214950",
"created_at": "2022-09-04T14:43:39.831600Z",
"structure_string": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27\n1.0\n4.967407 4.900220 -1.804100\n4.967407 -4.900220 -1.804100\n0.066024 0.000000 -11.877285\nBa Na Ce Ti Fe Si H O\n2 1 2 2 1 8 1 27\ndirect\n0.700100 0.812162 0.504501 Ba\n0.187838 0.299900 0.495499 Ba\n0.000569 0.999431 0.000000 Na\n0.508772 0.174334 0.962196 Ce\n0.825666 0.491228 0.037804 Ce\n0.635249 0.264169 0.628246 Ti\n0.735831 0.364751 0.371754 Ti\n0.327581 0.672419 0.000000 Fe\n0.858930 0.889680 0.794154 Si\n0.110320 0.141070 0.205846 Si\n0.905275 0.480808 0.742321 Si\n0.519192 0.094725 0.257679 Si\n0.302723 0.938555 0.746810 Si\n0.061445 0.697277 0.253190 Si\n0.476986 0.716135 0.223747 Si\n0.283865 0.523014 0.776253 Si\n0.143298 0.856702 0.500000 H\n0.426389 0.100782 0.635494 O\n0.899218 0.573611 0.364506 O\n0.708281 0.061715 0.759844 O\n0.938285 0.291719 0.240156 O\n0.816131 0.183869 0.500000 O\n0.834722 0.708438 0.736022 O\n0.291562 0.165278 0.263978 O\n0.154169 0.545684 0.905185 O\n0.454316 0.845831 0.094815 O\n0.529760 0.470240 0.000000 O\n0.078282 0.979191 0.730604 O\n0.020809 0.921718 0.269396 O\n0.385636 0.735434 0.704793 O\n0.264566 0.614364 0.295207 O\n0.564853 0.168683 0.366339 O\n0.831317 0.435147 0.633661 O\n0.524653 0.855666 0.305575 O\n0.144334 0.475347 0.694425 O\n0.822078 0.811203 0.938225 O\n0.188797 0.177922 0.061775 O\n0.553844 0.446156 0.500000 O\n0.843415 0.334723 0.874583 O\n0.665277 0.156585 0.125417 O\n0.455986 0.361554 0.776212 O\n0.638446 0.544014 0.223788 O\n0.316485 0.939255 0.880167 O\n0.060745 0.683515 0.119833 O\n",
"nsites": 44,
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"elements": [
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"Ce",
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"Fe",
"Si",
"H",
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],
"chemical_system": "Ba-Ce-Fe-H-Na-O-Si-Ti",
"density": 3.9916422370736697,
"density_atomic": 0.07624965174936156,
"volume": 577.0518158513217,
"volume_molar": 7.897925592886953,
"formula_full": "Ba2 Na1 Ce2 Ti2 Fe1 Si8 H1 O27",
"formula_reduced": "Ba2NaCe2Ti2FeSi8HO27",
"formula_anonymous": "ABCD2E2F2G8H27",
"energy": -360.96535783,
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"updated_at": "2021-11-28T01:36:18.154000Z",
"spacegroup": 5
},
{
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