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{
"id": "mp-1219704",
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{
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{
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"structure_string": "Rb2 Fe4 O7\n1.0\n2.682920 -4.646954 0.000000\n2.682920 4.646954 0.000000\n0.000000 0.000000 7.056320\nRb Fe O\n2 4 7\ndirect\n0.333333 0.666667 0.000000 Rb\n0.666667 0.333333 0.000000 Rb\n0.000000 0.000000 0.272923 Fe\n0.000000 0.000000 0.727077 Fe\n0.333333 0.666667 0.500000 Fe\n0.666667 0.333333 0.500000 Fe\n0.000000 0.650442 0.339462 O\n0.000000 0.349558 0.660538 O\n0.000000 0.000000 0.000000 O\n0.349558 0.349558 0.339462 O\n0.650442 0.650442 0.660538 O\n0.349558 0.000000 0.660538 O\n0.650442 0.000000 0.339462 O\n",
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{
"id": "mp-28205",
"created_at": "2022-09-04T14:46:55.424792Z",
"structure_string": "Na9 Re3 O15\n1.0\n2.800983 -4.851445 0.000000\n2.800983 4.851445 0.000000\n0.000000 0.000000 13.819952\nNa Re O\n9 3 15\ndirect\n0.622853 0.925207 0.582002 Na\n0.302354 0.377147 0.248669 Na\n0.074793 0.697646 0.915336 Na\n0.697646 0.074793 0.084664 Na\n0.377147 0.302354 0.751331 Na\n0.925207 0.622853 0.417998 Na\n0.000000 0.720289 0.166667 Na\n0.720289 0.000000 0.833333 Na\n0.279711 0.279711 0.500000 Na\n0.000000 0.626087 0.666667 Re\n0.626087 0.000000 0.333333 Re\n0.373913 0.373913 0.000000 Re\n0.168797 0.506292 0.062820 O\n0.337495 0.831203 0.729487 O\n0.493708 0.662505 0.396154 O\n0.000000 0.304588 0.666667 O\n0.304588 0.000000 0.333333 O\n0.695412 0.695412 0.000000 O\n0.662505 0.493708 0.603846 O\n0.831203 0.337495 0.270513 O\n0.506292 0.168797 0.937180 O\n0.316683 0.155351 0.106399 O\n0.838668 0.683317 0.773065 O\n0.844649 0.161332 0.439732 O\n0.161332 0.844649 0.560268 O\n0.155351 0.316683 0.893601 O\n0.683317 0.838668 0.226935 O\n",
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{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
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"formula_full": "Ba8 H16 O16",
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{
"id": "mp-1195805",
"created_at": "2022-09-04T14:46:56.874782Z",
"structure_string": "Ga41 Mo8\n1.0\n6.496287 -7.074050 0.000000\n6.496287 7.074050 0.000000\n-1.206912 0.000000 9.528237\nGa Mo\n41 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.265869 0.634177 0.611141 Ga\n0.611141 0.265869 0.634177 Ga\n0.634177 0.611141 0.265869 Ga\n0.734131 0.365823 0.388859 Ga\n0.388859 0.734131 0.365823 Ga\n0.365823 0.388859 0.734131 Ga\n0.675226 0.778550 0.538743 Ga\n0.538743 0.675226 0.778550 Ga\n0.778550 0.538743 0.675226 Ga\n0.324774 0.221450 0.461257 Ga\n0.461257 0.324774 0.221450 Ga\n0.221450 0.461257 0.324774 Ga\n0.778064 0.074541 0.449247 Ga\n0.449247 0.778064 0.074541 Ga\n0.074541 0.449247 0.778064 Ga\n0.221936 0.925459 0.550753 Ga\n0.550753 0.221936 0.925459 Ga\n0.925459 0.550753 0.221936 Ga\n0.968668 0.786547 0.598910 Ga\n0.598910 0.968668 0.786547 Ga\n0.786547 0.598910 0.968668 Ga\n0.031332 0.213453 0.401090 Ga\n0.401090 0.031332 0.213453 Ga\n0.213453 0.401090 0.031332 Ga\n0.057068 0.739056 0.873813 Ga\n0.873813 0.057068 0.739056 Ga\n0.739056 0.873813 0.057068 Ga\n0.942932 0.260944 0.126187 Ga\n0.126187 0.942932 0.260944 Ga\n0.260944 0.126187 0.942932 Ga\n0.124417 0.176145 0.679311 Ga\n0.679311 0.124417 0.176145 Ga\n0.176145 0.679311 0.124417 Ga\n0.875583 0.823855 0.320689 Ga\n0.320689 0.875583 0.823855 Ga\n0.823855 0.320689 0.875583 Ga\n0.801685 0.801685 0.801685 Mo\n0.198315 0.198315 0.198315 Mo\n0.292500 0.612455 0.887449 Mo\n0.887449 0.292500 0.612455 Mo\n0.612455 0.887449 0.292500 Mo\n0.707500 0.387545 0.112551 Mo\n0.112551 0.707500 0.387545 Mo\n0.387545 0.112551 0.707500 Mo\n",
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{
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{
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"structure_string": "Tm1 Mg16 Al12\n1.0\n-5.264548 5.264548 5.264548\n5.264548 -5.264548 5.264548\n5.264548 5.264548 -5.264548\nTm Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.319014 0.603151 0.000000 Mg\n0.603151 0.319014 0.000000 Mg\n0.356054 0.000000 0.000000 Mg\n0.000000 0.356054 0.000000 Mg\n0.396849 0.396849 0.715862 Mg\n0.284138 0.680986 0.680986 Mg\n0.680986 0.284138 0.680986 Mg\n0.643946 0.643946 0.643946 Mg\n0.319014 0.000000 0.603151 Mg\n0.000000 0.319014 0.603151 Mg\n0.715862 0.396849 0.396849 Mg\n0.396849 0.715862 0.396849 Mg\n0.000000 0.000000 0.356054 Mg\n0.603151 0.000000 0.319014 Mg\n0.000000 0.603151 0.319014 Mg\n0.680986 0.680986 0.284138 Mg\n0.813779 0.632899 0.000000 Al\n0.632899 0.813779 0.000000 Al\n0.186221 0.186221 0.819120 Al\n0.632899 0.000000 0.813779 Al\n0.000000 0.632899 0.813779 Al\n0.000000 0.813779 0.632899 Al\n0.813779 0.000000 0.632899 Al\n0.180880 0.367101 0.367101 Al\n0.367101 0.180880 0.367101 Al\n0.186221 0.819120 0.186221 Al\n0.819120 0.186221 0.186221 Al\n0.367101 0.367101 0.180880 Al\n",
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{
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"structure_string": "K1 Ca1 Sm1 Se1 O6\n1.0\n-0.000000 -4.082781 -4.082781\n4.082781 -0.000000 -4.082781\n4.082781 -4.082781 -0.000000\nK Ca Sm Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Se\n0.776631 0.223369 0.223369 O\n0.223369 0.776631 0.776631 O\n0.776631 0.223369 0.776631 O\n0.223369 0.776631 0.223369 O\n0.776631 0.776631 0.223369 O\n0.223369 0.223369 0.776631 O\n",
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{
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"structure_string": "Ba2 Sr2 Eu2 W2 O12\n1.0\n6.032148 0.026680 -0.034643\n0.019845 6.126655 0.076362\n-0.061008 0.095060 8.586809\nBa Sr Eu W O\n2 2 2 2 12\ndirect\n0.992672 0.040288 0.248452 Ba\n0.007328 0.959712 0.751548 Ba\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.511018 0.550589 0.246535 Eu\n0.488982 0.449411 0.753465 Eu\n0.500000 -0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.237432 0.184021 0.959154 O\n0.262057 0.674038 0.556323 O\n0.762568 0.815979 0.040846 O\n0.737943 0.325962 0.443677 O\n0.335004 0.730766 0.948123 O\n0.177725 0.237260 0.550130 O\n0.664996 0.269234 0.051877 O\n0.822275 0.762740 0.449870 O\n0.423750 0.952884 0.220500 O\n0.106935 0.487178 0.282877 O\n0.576250 0.047116 0.779500 O\n0.893065 0.512822 0.717123 O\n",
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},
{
"id": "mp-1395157",
"created_at": "2022-09-04T14:46:54.204063Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n6.186363 0.000000 0.000000\n-0.224782 6.221292 0.000000\n-2.892940 -3.114326 4.558676\nCa Fe O\n2 4 8\ndirect\n0.137440 0.880465 0.740626 Ca\n0.862560 0.119535 0.259374 Ca\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.720437 0.687490 0.541671 O\n0.753360 0.285616 0.945822 O\n0.704695 0.264406 0.546320 O\n0.713682 0.764045 0.985180 O\n0.295305 0.735594 0.453680 O\n0.246640 0.714384 0.054178 O\n0.286318 0.235955 0.014820 O\n0.279563 0.312510 0.458329 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.084196101803682,
"density_atomic": 0.07979456724104002,
"volume": 175.45054110901307,
"volume_molar": 7.547056106976023,
"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -78.07494926,
"energy_per_atom": -5.57678209,
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"is_stable": null,
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"updated_at": "2021-11-28T01:37:45.084000Z",
"spacegroup": 2
},
{
"id": "mp-1018155",
"created_at": "2022-09-04T14:46:54.214412Z",
"structure_string": "Mn1 Sn1\n1.0\n0.000000 3.069300 3.069300\n3.069300 0.000000 3.069300\n3.069300 3.069300 0.000000\nMn Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Sn\n",
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"elements": [
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"chemical_system": "Mn-Sn",
"density": 4.986214781773823,
"density_atomic": 0.034584538266251796,
"volume": 57.829310445114004,
"volume_molar": 17.41281237771074,
"formula_full": "Mn1 Sn1",
"formula_reduced": "MnSn",
"formula_anonymous": "AB",
"energy": -11.53835518,
"energy_per_atom": -5.76917759,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:44.898000Z",
"spacegroup": 216
}
]
}