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{
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"results": [
{
"id": "mp-1247522",
"created_at": "2022-09-04T14:41:28.070954Z",
"structure_string": "Ca6 Os6 N10\n1.0\n6.034465 0.209910 -0.076067\n-0.429223 6.718741 0.614366\n-2.331646 -2.158363 7.574311\nCa Os N\n6 6 10\ndirect\n0.790694 0.491891 0.605576 Ca\n0.209306 0.508109 0.394424 Ca\n0.639182 0.895081 0.844073 Ca\n0.360818 0.104919 0.155927 Ca\n0.636056 0.662644 0.178140 Ca\n0.363944 0.337356 0.821860 Ca\n0.922252 0.325899 0.002316 Os\n0.077748 0.674101 0.997684 Os\n0.709740 0.004925 0.495441 Os\n0.290260 0.995075 0.504559 Os\n0.104345 0.896110 0.753369 Os\n0.895655 0.103890 0.246631 Os\n0.042575 0.115439 0.888861 N\n0.957425 0.884561 0.111139 N\n0.994932 0.788571 0.499782 N\n0.005068 0.211429 0.500218 N\n0.732935 0.533684 0.888115 N\n0.267065 0.466316 0.111885 N\n0.509051 0.778336 0.513430 N\n0.490949 0.221664 0.486570 N\n0.342443 0.782688 0.940208 N\n0.657557 0.217312 0.059792 N\n",
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{
"id": "mp-754528",
"created_at": "2022-09-04T14:41:28.076270Z",
"structure_string": "Ti2 Ni3 Te3 O16\n1.0\n3.036614 5.280890 0.000000\n-3.036614 5.280890 0.000000\n0.000000 0.222583 9.307750\nTi Ni Te O\n2 3 3 16\ndirect\n0.677188 0.677188 0.486907 Ti\n0.362278 0.362278 0.039893 Ti\n0.826556 0.826556 0.789744 Ni\n0.167437 0.669119 0.295369 Ni\n0.669119 0.167437 0.295369 Ni\n0.329209 0.826838 0.784909 Te\n0.826838 0.329209 0.784909 Te\n0.170420 0.170420 0.286353 Te\n0.346624 0.844144 0.401463 O\n0.510134 0.510134 0.664474 O\n0.651141 0.651141 0.902832 O\n0.000456 0.000456 0.676251 O\n0.011759 0.011759 0.192781 O\n0.844144 0.346624 0.401463 O\n0.503665 0.947713 0.664614 O\n0.947713 0.503665 0.664614 O\n0.154619 0.154619 0.892269 O\n0.828259 0.828259 0.409340 O\n0.049898 0.468325 0.152930 O\n0.468325 0.049898 0.152930 O\n0.321662 0.321662 0.397100 O\n0.175279 0.670090 0.895532 O\n0.487012 0.487012 0.156712 O\n0.670090 0.175279 0.895532 O\n",
"nsites": 24,
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"Te",
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],
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"density": 5.065327388638383,
"density_atomic": 0.08039699656357142,
"volume": 298.5186142000062,
"volume_molar": 7.49050464246905,
"formula_full": "Ti2 Ni3 Te3 O16",
"formula_reduced": "Ti2Ni3Te3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -165.44051939000002,
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"updated_at": "2021-11-28T01:35:21.212000Z",
"spacegroup": 8
},
{
"id": "mp-1237377",
"created_at": "2022-09-04T14:41:28.079097Z",
"structure_string": "Ga4 Bi4 Se4\n1.0\n-5.190877 5.190877 4.860144\n5.190877 -5.190877 4.860144\n5.190877 5.190877 -4.860144\nGa Bi Se\n4 4 4\ndirect\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.142494 0.357506 0.500000 Bi\n0.857506 0.642494 0.500000 Bi\n0.642494 0.142494 0.784988 Bi\n0.357506 0.857506 0.215012 Bi\n0.140099 0.640099 0.780199 Se\n0.859901 0.359901 0.219801 Se\n0.359901 0.140099 0.500000 Se\n0.640099 0.859901 0.500000 Se\n",
"nsites": 12,
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"elements": [
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"volume": 523.8302867637886,
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"formula_full": "Ga4 Bi4 Se4",
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"updated_at": "2021-11-28T01:35:23.190000Z",
"spacegroup": 140
},
{
"id": "mp-1178377",
"created_at": "2022-09-04T14:41:28.095341Z",
"structure_string": "Fe10 O1 F19\n1.0\n4.792191 0.000000 0.000000\n0.045498 8.165190 0.000000\n0.092326 2.947318 9.695191\nFe O F\n10 1 19\ndirect\n0.499433 0.300451 0.099543 Fe\n0.498624 0.099447 0.699363 Fe\n0.477328 0.905222 0.310892 Fe\n0.501380 0.700198 0.898751 Fe\n0.502661 0.498633 0.499875 Fe\n0.994533 0.601634 0.200924 Fe\n0.014722 0.190616 0.399510 Fe\n0.014697 0.805001 0.592518 Fe\n0.999552 0.401219 0.799218 Fe\n0.995636 0.998222 0.001343 Fe\n0.206197 0.958543 0.416923 O\n0.197580 0.759722 0.021803 F\n0.200772 0.559168 0.619101 F\n0.199669 0.362399 0.218476 F\n0.199209 0.159637 0.822244 F\n0.308035 0.050947 0.124105 F\n0.308311 0.668913 0.314960 F\n0.300077 0.459636 0.920499 F\n0.299984 0.859416 0.723372 F\n0.300529 0.263370 0.521040 F\n0.695327 0.130959 0.279097 F\n0.695453 0.745082 0.471923 F\n0.699475 0.340156 0.680574 F\n0.699193 0.939865 0.880959 F\n0.699225 0.539928 0.079907 F\n0.803045 0.437567 0.379441 F\n0.798864 0.040413 0.580484 F\n0.786099 0.842473 0.185388 F\n0.801701 0.239028 0.981117 F\n0.802688 0.642134 0.776651 F\n",
"nsites": 30,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.094477879069037,
"density_atomic": 0.07907960133042366,
"volume": 379.36458322101254,
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"formula_full": "Fe10 O1 F19",
"formula_reduced": "Fe10OF19",
"formula_anonymous": "AB10C19",
"energy": -201.43865558,
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"updated_at": "2021-11-28T01:35:15.357000Z",
"spacegroup": 1
},
{
"id": "mp-774590",
"created_at": "2022-09-04T14:41:28.095981Z",
"structure_string": "Li3 Ni3 S6 O24\n1.0\n8.363287 0.000000 0.000000\n-4.153963 7.264293 0.000000\n-4.153276 -2.432129 7.602931\nLi Ni S O\n3 3 6 24\ndirect\n0.295153 0.649787 0.935454 Li\n0.061059 0.246786 0.631884 Li\n0.812390 0.566815 0.629093 Li\n0.683045 0.843514 0.537237 Ni\n0.712869 0.354061 0.070041 Ni\n0.302458 0.148649 0.456107 Ni\n0.502198 0.538653 0.748387 S\n0.779986 0.239824 0.745368 S\n0.204549 0.963023 0.743474 S\n0.803268 0.048076 0.253600 S\n0.204342 0.752516 0.251724 S\n0.493386 0.447850 0.251558 S\n0.377817 0.485198 0.090634 O\n0.604939 0.892684 0.094160 O\n0.658205 0.657346 0.695310 O\n0.187434 0.712442 0.082830 O\n0.317333 0.343061 0.605576 O\n0.386733 0.620489 0.758448 O\n0.987526 0.364216 0.751444 O\n0.695291 0.034349 0.695221 O\n0.121170 0.763412 0.752228 O\n0.974138 0.010814 0.292825 O\n0.774010 0.043082 0.407174 O\n0.357739 0.715028 0.389557 O\n0.628094 0.285185 0.607144 O\n0.250370 0.971744 0.599856 O\n0.034384 0.003491 0.697480 O\n0.871769 0.242010 0.233471 O\n0.286923 0.960807 0.299251 O\n0.992932 0.628841 0.235953 O\n0.604577 0.362239 0.235096 O\n0.671122 0.631256 0.404452 O\n0.810623 0.297964 0.915416 O\n0.330434 0.316164 0.295124 O\n0.402236 0.103961 0.912073 O\n0.618696 0.508361 0.914553 O\n",
"nsites": 36,
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"elements": [
"Li",
"Ni",
"S",
"O"
],
"chemical_system": "Li-Ni-O-S",
"density": 2.7799296064593197,
"density_atomic": 0.0779383304386326,
"volume": 461.90365892358733,
"volume_molar": 7.726802365546869,
"formula_full": "Li3 Ni3 S6 O24",
"formula_reduced": "LiNi(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -230.47669112,
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"updated_at": "2021-11-28T01:35:13.664000Z",
"spacegroup": 1
},
{
"id": "mp-6091",
"created_at": "2022-09-04T14:41:28.100123Z",
"structure_string": "Ba4 Al8 Si8 O32\n1.0\n9.715287 0.000000 0.000000\n0.000000 8.672806 0.000000\n0.000000 0.026050 9.208413\nBa Al Si O\n4 8 8 32\ndirect\n0.087090 0.749304 0.398545 Ba\n0.587090 0.250696 0.101455 Ba\n0.912910 0.250696 0.601455 Ba\n0.412910 0.749304 0.898545 Ba\n0.579771 0.069537 0.722268 Al\n0.079771 0.930463 0.777732 Al\n0.420229 0.930463 0.277732 Al\n0.920229 0.069537 0.222268 Al\n0.306927 0.428087 0.565154 Al\n0.806927 0.571913 0.934846 Al\n0.693073 0.571913 0.434846 Al\n0.193073 0.428087 0.065154 Al\n0.584563 0.437350 0.730069 Si\n0.084563 0.562650 0.769931 Si\n0.415437 0.562650 0.269931 Si\n0.915437 0.437350 0.230069 Si\n0.301152 0.059168 0.569718 Si\n0.801152 0.940832 0.930282 Si\n0.698848 0.940832 0.430282 Si\n0.198848 0.059168 0.069718 Si\n0.589029 0.259199 0.791474 O\n0.089029 0.740801 0.708526 O\n0.410971 0.740801 0.208526 O\n0.910971 0.259199 0.291474 O\n0.333465 0.235385 0.522067 O\n0.833465 0.764615 0.977933 O\n0.666535 0.764615 0.477933 O\n0.166535 0.235385 0.022067 O\n0.313603 0.549582 0.410570 O\n0.813603 0.450418 0.089430 O\n0.686397 0.450418 0.589430 O\n0.186397 0.549582 0.910570 O\n0.313424 0.941430 0.430796 O\n0.813424 0.058570 0.069204 O\n0.686576 0.058570 0.569204 O\n0.186576 0.941430 0.930796 O\n0.137306 0.455100 0.633479 O\n0.637306 0.544900 0.866521 O\n0.862694 0.544900 0.366521 O\n0.362694 0.455100 0.133479 O\n0.088549 0.000086 0.194792 O\n0.588549 0.999914 0.305208 O\n0.911451 0.999914 0.805208 O\n0.411451 0.000086 0.694792 O\n0.071146 0.497276 0.193024 O\n0.571146 0.502724 0.306976 O\n0.928854 0.502724 0.806976 O\n0.428854 0.497276 0.693024 O\n0.358549 0.043220 0.130273 O\n0.858549 0.956780 0.369727 O\n0.641451 0.956780 0.869727 O\n0.141451 0.043220 0.630273 O\n",
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"formula_full": "Ba4 Al8 Si8 O32",
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"updated_at": "2021-11-28T01:35:26.225000Z",
"spacegroup": 14
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{
"id": "mp-1201230",
"created_at": "2022-09-04T14:41:28.103834Z",
"structure_string": "Bi4 Pb12 S18\n1.0\n2.095886 -6.910274 0.000000\n2.095886 6.910274 0.000000\n0.000000 0.000000 31.541029\nBi Pb S\n4 12 18\ndirect\n0.682648 0.317352 0.826373 Bi\n0.317352 0.682648 0.173627 Bi\n0.682648 0.317352 0.673627 Bi\n0.317352 0.682648 0.326373 Bi\n0.578761 0.421239 0.250000 Pb\n0.421239 0.578761 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.770852 0.229148 0.441963 Pb\n0.229148 0.770852 0.558037 Pb\n0.770852 0.229148 0.058037 Pb\n0.229148 0.770852 0.941963 Pb\n0.955128 0.044872 0.882399 Pb\n0.044872 0.955128 0.117601 Pb\n0.955128 0.044872 0.617601 Pb\n0.044872 0.955128 0.382399 Pb\n0.591144 0.408856 0.912623 S\n0.408856 0.591144 0.087377 S\n0.591144 0.408856 0.587377 S\n0.408856 0.591144 0.412623 S\n0.862119 0.137881 0.973271 S\n0.137881 0.862119 0.026729 S\n0.862119 0.137881 0.526729 S\n0.137881 0.862119 0.473271 S\n0.220055 0.779945 0.250000 S\n0.779945 0.220055 0.750000 S\n0.056578 0.943422 0.805004 S\n0.943422 0.056578 0.194996 S\n0.056578 0.943422 0.694996 S\n0.943422 0.056578 0.305004 S\n0.317726 0.682274 0.851725 S\n0.682274 0.317726 0.148275 S\n0.317726 0.682274 0.648275 S\n0.682274 0.317726 0.351725 S\n",
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"volume": 913.6266896023177,
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"formula_full": "Bi4 Pb12 S18",
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{
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"created_at": "2022-09-04T14:41:28.111625Z",
"structure_string": "Cs2 Sc1 Hg1 I6\n1.0\n0.000000 6.145417 6.145417\n6.145417 0.000000 6.145417\n6.145417 6.145417 0.000000\nCs Sc Hg I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Hg\n0.763370 0.236630 0.236630 I\n0.236630 0.236630 0.763370 I\n0.236630 0.763370 0.763370 I\n0.236630 0.763370 0.236630 I\n0.763370 0.236630 0.763370 I\n0.763370 0.763370 0.236630 I\n",
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"formula_full": "Cs2 Sc1 Hg1 I6",
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{
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"created_at": "2022-09-04T14:41:28.121140Z",
"structure_string": "B2 C4 N2\n1.0\n2.561324 2.583657 0.000000\n-2.561324 2.583657 0.000000\n0.000000 0.018266 3.636656\nB C N\n2 4 2\ndirect\n0.252561 0.252561 0.750710 B\n0.996545 0.996545 0.495591 B\n0.502451 0.502451 0.494637 C\n0.254680 0.750272 0.254416 C\n0.750272 0.254680 0.254416 C\n0.748355 0.748355 0.749905 C\n0.993860 0.501276 0.000162 N\n0.501276 0.993860 0.000162 N\n",
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