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{
"id": "mp-1044106",
"created_at": "2022-09-04T14:40:15.290385Z",
"structure_string": "Ca4 Ag4 Bi4 O20\n1.0\n11.072196 0.000000 0.000000\n0.000000 5.884743 0.000000\n0.000000 2.664861 8.556950\nCa Ag Bi O\n4 4 4 20\ndirect\n0.106479 0.521024 0.840949 Ca\n0.893521 0.478976 0.159051 Ca\n0.606479 0.478976 0.659051 Ca\n0.393521 0.521024 0.340949 Ca\n0.371356 0.059598 0.114467 Ag\n0.628644 0.940402 0.885533 Ag\n0.871356 0.940402 0.385533 Ag\n0.128644 0.059598 0.614467 Ag\n0.911744 0.039958 0.839206 Bi\n0.088256 0.960042 0.160794 Bi\n0.588256 0.039958 0.339206 Bi\n0.411744 0.960042 0.660794 Bi\n0.979784 0.853110 0.679729 O\n0.023348 0.303902 0.683019 O\n0.755163 0.229270 0.309007 O\n0.464369 0.776171 0.493737 O\n0.713994 0.762406 0.452730 O\n0.786006 0.762406 0.952730 O\n0.476652 0.303902 0.183019 O\n0.523348 0.696098 0.816981 O\n0.535631 0.223829 0.506263 O\n0.479784 0.146890 0.820271 O\n0.286006 0.237594 0.547270 O\n0.020216 0.146890 0.320271 O\n0.520216 0.853110 0.179729 O\n0.213994 0.237594 0.047270 O\n0.964369 0.223829 0.006263 O\n0.035631 0.776171 0.993737 O\n0.244837 0.770730 0.690993 O\n0.976652 0.696098 0.316981 O\n0.255163 0.770730 0.190993 O\n0.744837 0.229270 0.809007 O\n",
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"formula_full": "Ca4 Ag4 Bi4 O20",
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"updated_at": "2021-11-28T01:34:56.945000Z",
"spacegroup": 14
},
{
"id": "mp-753078",
"created_at": "2022-09-04T14:40:53.970376Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n-1.324997 -1.810562 5.522104\n8.119020 0.017600 0.234863\n-0.699622 6.141199 -0.331439\nLi Mn P O\n2 2 4 14\ndirect\n0.999931 0.999944 0.999861 Li\n0.000026 0.499971 0.000047 Li\n0.639509 0.778202 0.313634 Mn\n0.360307 0.221748 0.686121 Mn\n0.812896 0.210578 0.538125 P\n0.187113 0.789441 0.461975 P\n0.423894 0.318445 0.223762 P\n0.576188 0.681550 0.776201 P\n0.785044 0.051063 0.374137 O\n0.215049 0.948965 0.625988 O\n0.685674 0.186232 0.719264 O\n0.314262 0.813796 0.280744 O\n0.382753 0.191703 0.001650 O\n0.617292 0.808307 0.998327 O\n0.270651 0.216941 0.348489 O\n0.729375 0.783047 0.651501 O\n0.707148 0.349742 0.389062 O\n0.292873 0.650257 0.610964 O\n0.079278 0.310822 0.681505 O\n0.920714 0.689273 0.318582 O\n0.628819 0.509807 0.813423 O\n0.371200 0.490167 0.186637 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8714673918685323,
"density_atomic": 0.08066079138707186,
"volume": 272.74713800447677,
"volume_molar": 7.4660075315913845,
"formula_full": "Li2 Mn2 P4 O14",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -168.12147961,
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"updated_at": "2021-11-28T01:34:56.943000Z",
"spacegroup": 2
},
{
"id": "mp-1059462",
"created_at": "2022-09-04T14:40:15.771187Z",
"structure_string": "Mo1 N1\n1.0\n1.452514 -2.515827 0.000000\n1.452514 2.515827 0.000000\n0.000000 0.000000 3.825158\nMo N\n1 1\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
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"elements": [
"Mo",
"N"
],
"chemical_system": "Mo-N",
"density": 6.530565974552215,
"density_atomic": 0.07154009634634041,
"volume": 27.95635038451145,
"volume_molar": 8.417853857570405,
"formula_full": "Mo1 N1",
"formula_reduced": "MoN",
"formula_anonymous": "AB",
"energy": -17.762358900000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.943000Z",
"spacegroup": 191
},
{
"id": "mp-1209257",
"created_at": "2022-09-04T14:41:05.002453Z",
"structure_string": "Sc4 P8 H20 O36\n1.0\n8.651416 0.000000 0.000000\n0.000000 5.359618 0.000000\n0.000000 1.744119 14.794736\nSc P H O\n4 8 20 36\ndirect\n0.533598 0.732386 0.148193 Sc\n0.466402 0.267614 0.851807 Sc\n0.033598 0.267614 0.351807 Sc\n0.966402 0.732386 0.648193 Sc\n0.829463 0.733337 0.444087 P\n0.170537 0.266663 0.555913 P\n0.329463 0.266663 0.055913 P\n0.670537 0.733337 0.944087 P\n0.251860 0.791463 0.306067 P\n0.748140 0.208537 0.693933 P\n0.751860 0.208537 0.193933 P\n0.248140 0.791463 0.806067 P\n0.446666 0.901770 0.597855 H\n0.553334 0.098230 0.402145 H\n0.946666 0.098230 0.902145 H\n0.053334 0.901770 0.097855 H\n0.710876 0.241568 0.046585 H\n0.289124 0.758432 0.953415 H\n0.210876 0.758432 0.453415 H\n0.789124 0.241568 0.546585 H\n0.485291 0.668198 0.675928 H\n0.514709 0.331802 0.324072 H\n0.985291 0.331802 0.824072 H\n0.014709 0.668198 0.175928 H\n0.680803 0.844687 0.326017 H\n0.319197 0.155313 0.673983 H\n0.180803 0.155313 0.173983 H\n0.819197 0.844687 0.826017 H\n0.883300 0.741129 0.088100 H\n0.116700 0.258871 0.911900 H\n0.383300 0.258871 0.411900 H\n0.616700 0.741129 0.588100 H\n0.701485 0.932582 0.220746 O\n0.298515 0.067418 0.779254 O\n0.201485 0.067418 0.279254 O\n0.798515 0.932582 0.720746 O\n0.797610 0.239996 0.089606 O\n0.202390 0.760004 0.910394 O\n0.297610 0.760004 0.410394 O\n0.702390 0.239996 0.589606 O\n0.997261 0.736583 0.110747 O\n0.002739 0.263417 0.889253 O\n0.497261 0.263417 0.389253 O\n0.502739 0.736583 0.610747 O\n0.871018 0.466280 0.424288 O\n0.128982 0.533720 0.575712 O\n0.371018 0.533720 0.075712 O\n0.628982 0.466280 0.924288 O\n0.670108 0.825222 0.394798 O\n0.329892 0.174778 0.605202 O\n0.170108 0.174778 0.105202 O\n0.829892 0.825222 0.894798 O\n0.623552 0.392173 0.215440 O\n0.376448 0.607827 0.784560 O\n0.123552 0.607827 0.284560 O\n0.876448 0.392173 0.715440 O\n0.956048 0.921897 0.411327 O\n0.043952 0.078103 0.588673 O\n0.456048 0.078103 0.088673 O\n0.543952 0.921897 0.911327 O\n0.402862 0.731224 0.260683 O\n0.597138 0.268776 0.739317 O\n0.902862 0.268776 0.239317 O\n0.097138 0.731224 0.760683 O\n0.709561 0.741389 0.045366 O\n0.290439 0.258611 0.954634 O\n0.209561 0.258611 0.454634 O\n0.790439 0.741389 0.545366 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sc",
"density": 2.4780790741086602,
"density_atomic": 0.09912442027128435,
"volume": 686.0065341506883,
"volume_molar": 6.075335163139989,
"formula_full": "Sc4 P8 H20 O36",
"formula_reduced": "ScP2H5O9",
"formula_anonymous": "AB2C5D9",
"energy": -469.37652136,
"energy_per_atom": -6.9025959023529415,
"energy_above_hull": null,
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"band_gap": 4.8909,
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"updated_at": "2021-11-28T01:34:56.939000Z",
"spacegroup": 14
},
{
"id": "mp-772153",
"created_at": "2022-09-04T14:40:12.941077Z",
"structure_string": "Na6 Cu2 As2 C2 O14\n1.0\n6.738384 0.000000 0.000000\n0.000000 5.305297 0.000000\n0.000000 0.480909 9.193991\nNa Cu As C O\n6 2 2 2 14\ndirect\n0.750000 0.231189 0.920739 Na\n0.997117 0.754461 0.742263 Na\n0.502883 0.754461 0.742263 Na\n0.497117 0.245539 0.257737 Na\n0.002883 0.245539 0.257737 Na\n0.250000 0.768811 0.079261 Na\n0.250000 0.220154 0.652529 Cu\n0.750000 0.779846 0.347471 Cu\n0.750000 0.307611 0.579118 As\n0.250000 0.692389 0.420882 As\n0.250000 0.283518 0.942197 C\n0.750000 0.716482 0.057803 C\n0.750000 0.741440 0.917254 O\n0.250000 0.078626 0.867628 O\n0.250000 0.502769 0.875202 O\n0.948727 0.224996 0.692111 O\n0.551273 0.224996 0.692111 O\n0.750000 0.636171 0.552025 O\n0.250000 0.825425 0.584038 O\n0.750000 0.174575 0.415962 O\n0.250000 0.363829 0.447975 O\n0.448727 0.775004 0.307889 O\n0.051273 0.775004 0.307889 O\n0.750000 0.497231 0.124798 O\n0.750000 0.921374 0.132372 O\n0.250000 0.258560 0.082746 O\n",
"nsites": 26,
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],
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"density": 3.3490292954554715,
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"volume": 328.6771649517656,
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"formula_full": "Na6 Cu2 As2 C2 O14",
"formula_reduced": "Na3CuAsCO7",
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"energy": -161.07510702,
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"updated_at": "2021-11-28T01:34:56.936000Z",
"spacegroup": 11
},
{
"id": "mp-1080558",
"created_at": "2022-09-04T14:40:19.166488Z",
"structure_string": "Nd2 Ge4 Ir4\n1.0\n4.279769 0.000000 0.000000\n0.000000 4.279769 0.000000\n0.000000 0.000000 10.208940\nNd Ge Ir\n2 4 4\ndirect\n0.000000 0.500000 0.257424 Nd\n0.500000 0.000000 0.742576 Nd\n0.000000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.868552 Ge\n0.500000 0.000000 0.131448 Ge\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.627106 Ir\n0.500000 0.000000 0.372894 Ir\n",
"nsites": 10,
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],
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"volume": 186.99126029116084,
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"formula_full": "Nd2 Ge4 Ir4",
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"energy": -71.18320548,
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{
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{
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