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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=14",
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"results": [
{
"id": "mp-1204596",
"created_at": "2022-09-04T14:46:30.172316Z",
"structure_string": "Ba2 P6 H20 C6 N2 O18\n1.0\n7.718792 0.060219 -0.767076\n-2.679175 8.108299 -1.780469\n0.034801 -0.048310 9.152172\nBa P H C N O\n2 6 20 6 2 18\ndirect\n0.610549 0.775404 0.444111 Ba\n0.389451 0.224596 0.555889 Ba\n0.788889 0.162771 0.819089 P\n0.211111 0.837229 0.180911 P\n0.868829 0.185300 0.406850 P\n0.131171 0.814700 0.593150 P\n0.490084 0.393493 0.187260 P\n0.509916 0.606507 0.812740 P\n0.987190 0.300441 0.700364 H\n0.012810 0.699559 0.299636 H\n0.001136 0.004117 0.286814 H\n0.998864 0.995883 0.713186 H\n0.332604 0.380489 0.970036 H\n0.667396 0.619511 0.029964 H\n0.809954 0.396101 0.099141 H\n0.190046 0.603899 0.900859 H\n0.998552 0.199523 0.045988 H\n0.001448 0.800477 0.954012 H\n0.790387 0.044309 0.039530 H\n0.209613 0.955691 0.960470 H\n0.044244 0.368551 0.272334 H\n0.955756 0.631449 0.727666 H\n0.874078 0.443254 0.353703 H\n0.125922 0.556746 0.646297 H\n0.525019 0.160861 0.012832 H\n0.474981 0.839139 0.987168 H\n0.561422 0.138394 0.204666 H\n0.438578 0.861606 0.795334 H\n0.849704 0.166421 0.020063 C\n0.150296 0.833579 0.979937 C\n0.901253 0.333842 0.288207 C\n0.098747 0.666158 0.711793 C\n0.586384 0.223587 0.130808 C\n0.413616 0.776413 0.869192 C\n0.788492 0.286098 0.132050 N\n0.211508 0.713902 0.867950 N\n0.813161 0.002986 0.729333 O\n0.186839 0.997014 0.270667 O\n0.602771 0.183980 0.793268 O\n0.397229 0.816020 0.206732 O\n0.947590 0.318165 0.804238 O\n0.052410 0.681835 0.195762 O\n0.683372 0.154745 0.454166 O\n0.316628 0.845255 0.545834 O\n0.035056 0.262574 0.531587 O\n0.964944 0.737426 0.468413 O\n0.872592 0.014419 0.305218 O\n0.127408 0.985581 0.694782 O\n0.631881 0.547698 0.169311 O\n0.368119 0.452302 0.830689 O\n0.443955 0.405636 0.344604 O\n0.556045 0.594364 0.655396 O\n0.309439 0.341792 0.067135 O\n0.690561 0.658208 0.932865 O\n",
"nsites": 54,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-P",
"density": 2.5143465911016536,
"density_atomic": 0.09412151290168075,
"volume": 573.7264344274656,
"volume_molar": 6.398261751583533,
"formula_full": "Ba2 P6 H20 C6 N2 O18",
"formula_reduced": "BaP3H10C3NO9",
"formula_anonymous": "ABC3D3E9F10",
"energy": -344.01094537,
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"updated_at": "2021-11-28T01:37:39.236000Z",
"spacegroup": 2
},
{
"id": "mp-771017",
"created_at": "2022-09-04T14:46:30.176436Z",
"structure_string": "Tb8 W4 O24\n1.0\n5.419278 0.000000 0.000000\n0.000000 7.733576 0.000000\n0.000000 2.878679 11.161240\nTb W O\n8 4 24\ndirect\n0.737863 0.000000 0.750000 Tb\n0.262137 0.000000 0.250000 Tb\n0.188668 0.796845 0.577626 Tb\n0.811332 0.796845 0.077626 Tb\n0.683433 0.500000 0.750000 Tb\n0.316567 0.500000 0.250000 Tb\n0.188668 0.203155 0.922374 Tb\n0.811332 0.203155 0.422374 Tb\n0.254120 0.721421 0.886300 W\n0.745880 0.721421 0.386300 W\n0.254120 0.278579 0.613700 W\n0.745880 0.278579 0.113700 W\n0.039078 0.937653 0.896045 O\n0.524372 0.851261 0.930668 O\n0.960922 0.937653 0.396045 O\n0.463178 0.785830 0.728866 O\n0.475628 0.851261 0.430668 O\n0.986409 0.709390 0.771423 O\n0.536822 0.785830 0.228866 O\n0.851749 0.634179 0.547505 O\n0.363464 0.490191 0.887847 O\n0.013591 0.709390 0.271423 O\n0.363464 0.509809 0.612153 O\n0.851749 0.365821 0.952495 O\n0.148251 0.634179 0.047505 O\n0.636536 0.490191 0.387847 O\n0.986409 0.290610 0.728577 O\n0.636536 0.509809 0.112153 O\n0.148251 0.365821 0.452495 O\n0.463178 0.214170 0.771134 O\n0.013591 0.290610 0.228577 O\n0.524372 0.148739 0.569332 O\n0.536822 0.214170 0.271134 O\n0.039078 0.062347 0.603955 O\n0.475628 0.148739 0.069332 O\n0.960922 0.062347 0.103955 O\n",
"nsites": 36,
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"elements": [
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"W",
"O"
],
"chemical_system": "O-Tb-W",
"density": 8.486893188411536,
"density_atomic": 0.07696056828401611,
"volume": 467.77201367777343,
"volume_molar": 7.824969194322769,
"formula_full": "Tb8 W4 O24",
"formula_reduced": "Tb2WO6",
"formula_anonymous": "AB2C6",
"energy": -326.65538638,
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"spacegroup": 13
},
{
"id": "mp-1227839",
"created_at": "2022-09-04T14:46:30.190749Z",
"structure_string": "Ba1 La1 Fe1 O4\n1.0\n-2.004011 2.004011 6.499529\n2.004011 -2.004011 6.499529\n2.004011 2.004011 -6.499529\nBa La Fe O\n1 1 1 4\ndirect\n0.645210 0.645210 0.000000 Ba\n0.361502 0.361502 0.000000 La\n0.998752 0.998752 0.000000 Fe\n0.840556 0.840556 0.000000 O\n0.175535 0.175535 0.000000 O\n0.489222 0.989222 0.500000 O\n0.989222 0.489222 0.500000 O\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "Ba-Fe-La-O",
"density": 6.299187357765392,
"density_atomic": 0.0670433891954612,
"volume": 104.40999603394,
"volume_molar": 8.982452755248978,
"formula_full": "Ba1 La1 Fe1 O4",
"formula_reduced": "BaLaFeO4",
"formula_anonymous": "ABCD4",
"energy": -54.9064846,
"energy_per_atom": -7.843783514285714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:39.973000Z",
"spacegroup": 107
},
{
"id": "mp-1521426",
"created_at": "2022-09-04T14:46:30.192650Z",
"structure_string": "Sr2 Tb1 Ni1 O6\n1.0\n-0.000000 -4.049900 -4.049900\n4.049900 0.000000 -4.049900\n4.049900 -4.049900 -0.000000\nSr Tb Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Ni\n0.770745 0.229255 0.229255 O\n0.229255 0.770745 0.770745 O\n0.770745 0.229255 0.770745 O\n0.229255 0.770745 0.229255 O\n0.770745 0.770745 0.229255 O\n0.229255 0.229255 0.770745 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Ni-O-Sr-Tb",
"density": 6.110354361453086,
"density_atomic": 0.07527263253924359,
"volume": 132.85040874299798,
"volume_molar": 8.000438614738686,
"formula_full": "Sr2 Tb1 Ni1 O6",
"formula_reduced": "Sr2TbNiO6",
"formula_anonymous": "ABC2D6",
"energy": -67.96278478,
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"updated_at": "2021-11-28T01:37:32.630000Z",
"spacegroup": 225
},
{
"id": "mp-1210351",
"created_at": "2022-09-04T14:46:30.201951Z",
"structure_string": "Na6 Yb2 Br12\n1.0\n7.912134 0.000000 0.000000\n0.000000 7.612935 0.000000\n0.000000 7.591811 10.254918\nNa Yb Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.070885 0.736264 0.758545 Na\n0.929115 0.263736 0.241455 Na\n0.570885 0.263736 0.741455 Na\n0.429115 0.736264 0.258545 Na\n0.500000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.806965 0.736493 0.587558 Br\n0.193035 0.263507 0.412442 Br\n0.306965 0.263507 0.912442 Br\n0.693035 0.736493 0.087558 Br\n0.419531 0.905615 0.746360 Br\n0.580469 0.094385 0.253640 Br\n0.919531 0.094385 0.753640 Br\n0.080469 0.905615 0.246360 Br\n0.318615 0.614107 0.571347 Br\n0.681385 0.385893 0.428653 Br\n0.818615 0.385893 0.928653 Br\n0.181385 0.614107 0.071347 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Yb",
"Br"
],
"chemical_system": "Br-Na-Yb",
"density": 3.878799534796478,
"density_atomic": 0.03237815128937695,
"volume": 617.700492571417,
"volume_molar": 18.59939656893204,
"formula_full": "Na6 Yb2 Br12",
"formula_reduced": "Na3YbBr6",
"formula_anonymous": "AB3C6",
"energy": -66.56154918,
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"band_gap": 0.0093999999999999,
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"updated_at": "2021-11-28T01:37:41.829000Z",
"spacegroup": 14
},
{
"id": "mp-1200217",
"created_at": "2022-09-04T14:46:30.214949Z",
"structure_string": "P4 H36 Pt4 C12 Cl8\n1.0\n10.996869 0.000000 0.000000\n0.000000 6.749072 0.000000\n0.000000 3.631180 11.452989\nP H Pt C Cl\n4 36 4 12 8\ndirect\n0.660337 0.797634 0.789828 P\n0.839663 0.797634 0.289828 P\n0.339663 0.202366 0.210172 P\n0.160337 0.202366 0.710172 P\n0.873632 0.886370 0.776119 H\n0.626368 0.886370 0.276119 H\n0.126368 0.113630 0.223881 H\n0.373632 0.113630 0.723881 H\n0.845368 0.650011 0.890620 H\n0.654632 0.650011 0.390620 H\n0.154632 0.349989 0.109380 H\n0.345368 0.349989 0.609380 H\n0.845684 0.649019 0.741888 H\n0.654316 0.649019 0.241888 H\n0.154316 0.350981 0.258112 H\n0.345684 0.350981 0.758112 H\n0.486338 0.569372 0.840296 H\n0.013662 0.569372 0.340296 H\n0.513662 0.430628 0.159704 H\n0.986338 0.430628 0.659704 H\n0.604483 0.458344 0.774273 H\n0.895517 0.458344 0.274273 H\n0.395517 0.541656 0.225727 H\n0.104483 0.541656 0.725727 H\n0.619386 0.458567 0.923024 H\n0.880614 0.458567 0.423024 H\n0.380614 0.541433 0.076976 H\n0.119386 0.541433 0.576976 H\n0.691961 0.034196 0.904944 H\n0.808039 0.034196 0.404944 H\n0.308039 0.965804 0.095056 H\n0.191961 0.965804 0.595056 H\n0.534213 0.970418 0.897934 H\n0.965787 0.970418 0.397934 H\n0.465787 0.029582 0.102066 H\n0.034213 0.029582 0.602066 H\n0.636018 0.786753 0.991426 H\n0.863982 0.786753 0.491426 H\n0.363982 0.213247 0.008574 H\n0.136018 0.213247 0.508574 H\n0.605299 0.002864 0.614612 Pt\n0.894701 0.002864 0.114612 Pt\n0.394701 0.997136 0.385388 Pt\n0.105299 0.997136 0.885388 Pt\n0.821988 0.740216 0.800552 C\n0.678012 0.740216 0.300552 C\n0.178012 0.259784 0.199448 C\n0.321988 0.259784 0.699448 C\n0.584953 0.545998 0.835881 C\n0.915047 0.545998 0.335881 C\n0.415047 0.454002 0.164119 C\n0.084953 0.454002 0.664119 C\n0.627374 0.909066 0.907152 C\n0.872626 0.909066 0.407152 C\n0.372626 0.090934 0.092848 C\n0.127374 0.090934 0.592848 C\n0.461654 0.774663 0.578589 Cl\n0.038346 0.774663 0.078589 Cl\n0.538346 0.225337 0.421411 Cl\n0.961654 0.225337 0.921411 Cl\n0.743810 0.250156 0.631084 Cl\n0.756190 0.250156 0.131084 Cl\n0.256190 0.749844 0.368916 Cl\n0.243810 0.749844 0.868916 Cl\n",
"nsites": 64,
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"elements": [
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"H",
"Pt",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-P-Pt",
"density": 2.6729369829957923,
"density_atomic": 0.07529185852964043,
"volume": 850.0255040829531,
"volume_molar": 7.998395679964841,
"formula_full": "P4 H36 Pt4 C12 Cl8",
"formula_reduced": "PH9PtC3Cl2",
"formula_anonymous": "ABC2D3E9",
"energy": -319.14165469,
"energy_per_atom": -4.98658835453125,
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"updated_at": "2021-11-28T01:37:34.715000Z",
"spacegroup": 14
},
{
"id": "mp-1095537",
"created_at": "2022-09-04T14:46:30.217845Z",
"structure_string": "Er3 Cu4 Sn4\n1.0\n-2.230438 3.466896 7.313429\n2.230438 -3.466896 7.313429\n2.230439 3.466896 -7.313429\nEr Cu Sn\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.368918 0.868918 0.500000 Er\n0.631082 0.131082 0.500000 Er\n0.016871 0.327983 0.688889 Cu\n0.639094 0.327983 0.311111 Cu\n0.983129 0.672017 0.311111 Cu\n0.360906 0.672017 0.688889 Cu\n0.215738 0.215738 0.000000 Sn\n0.784262 0.784262 0.000000 Sn\n0.296480 0.500000 0.796480 Sn\n0.703520 0.500000 0.203520 Sn\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Er",
"Cu",
"Sn"
],
"chemical_system": "Cu-Er-Sn",
"density": 9.034930792680786,
"density_atomic": 0.04862734715856045,
"volume": 226.21016038839247,
"volume_molar": 12.384267520009779,
"formula_full": "Er3 Cu4 Sn4",
"formula_reduced": "Er3(CuSn)4",
"formula_anonymous": "A3B4C4",
"energy": -51.49174856,
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"updated_at": "2021-11-28T01:37:42.088000Z",
"spacegroup": 71
},
{
"id": "mp-555687",
"created_at": "2022-09-04T14:46:30.202961Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n-3.478918 6.109590 9.104140\n3.478918 -6.109590 9.104140\n3.478918 6.109590 -9.104140\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.709338 0.643357 0.046189 Na\n0.597168 0.143357 0.434019 Na\n0.209338 0.163149 0.065981 Na\n0.097168 0.663149 0.453811 Na\n0.902832 0.336851 0.546189 Na\n0.790662 0.836851 0.934019 Na\n0.290662 0.356643 0.953811 Na\n0.402832 0.856643 0.565981 Na\n0.677917 0.750000 0.427917 Dy\n0.322083 0.250000 0.572083 Dy\n0.177917 0.750000 0.927917 Dy\n0.822083 0.250000 0.072083 Dy\n0.427994 0.677994 0.750000 Mo\n0.072006 0.822006 0.250000 Mo\n0.572006 0.322006 0.250000 Mo\n0.927994 0.177994 0.750000 Mo\n0.569165 0.250000 0.819165 P\n0.430835 0.750000 0.180835 P\n0.930835 0.750000 0.680835 P\n0.069165 0.250000 0.319165 P\n0.640355 0.067555 0.723980 O\n0.438544 0.694721 0.269331 O\n0.561456 0.305279 0.730669 O\n0.846416 0.911568 0.515811 O\n0.938544 0.669212 0.743823 O\n0.656425 0.432445 0.072800 O\n0.862098 0.273247 0.671691 O\n0.140355 0.416374 0.572800 O\n0.061456 0.330788 0.256177 O\n0.156425 0.083626 0.223980 O\n0.653584 0.169394 0.065151 O\n0.895757 0.330606 0.984189 O\n0.425390 0.194721 0.756177 O\n0.362098 0.690407 0.588850 O\n0.843575 0.916374 0.776020 O\n0.346416 0.830606 0.934849 O\n0.137902 0.726753 0.328309 O\n0.574610 0.805279 0.243823 O\n0.343575 0.567555 0.927200 O\n0.104243 0.669394 0.015811 O\n0.859645 0.583626 0.427200 O\n0.898443 0.809593 0.171691 O\n0.074610 0.830788 0.769331 O\n0.398443 0.226753 0.088850 O\n0.637902 0.309593 0.411150 O\n0.604243 0.588432 0.434849 O\n0.101557 0.190407 0.828309 O\n0.925390 0.169212 0.230669 O\n0.395757 0.411568 0.565151 O\n0.359645 0.932445 0.276020 O\n0.601557 0.773247 0.911150 O\n0.153584 0.088432 0.484189 O\n",
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"elements": [
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],
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"density": 3.976483301255593,
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"volume": 774.0253383688151,
"volume_molar": 8.964018345122373,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
"formula_reduced": "Na2DyMoPO8",
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"energy": -396.65003427,
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