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{
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{
"id": "mp-1031705",
"created_at": "2022-09-04T14:47:40.940308Z",
"structure_string": "Ca1 Mg6 Cd1 O8\n1.0\n8.892562 0.000000 0.000000\n0.000000 4.453633 0.000000\n0.000000 0.000000 4.453633\nCa Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250789 0.000000 0.500000 Mg\n0.749211 0.000000 0.500000 Mg\n0.250789 0.500000 -0.000000 Mg\n0.749211 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 Cd\n0.248439 0.000000 -0.000000 O\n0.751561 -0.000000 0.000000 O\n0.250174 0.500000 0.500000 O\n0.749826 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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},
{
"id": "mp-755628",
"created_at": "2022-09-04T14:47:29.763551Z",
"structure_string": "Ta4 Fe4 O16\n1.0\n-0.293909 5.061229 0.000000\n0.000001 0.000000 5.699656\n9.354622 0.556172 0.000001\nTa Fe O\n4 4 16\ndirect\n0.750000 0.825163 0.000000 Ta\n0.750000 0.825162 0.500000 Ta\n0.250000 0.174838 0.000000 Ta\n0.250000 0.174837 0.500000 Ta\n0.749999 0.338927 0.750000 Fe\n0.250000 0.661073 0.750000 Fe\n0.749999 0.338912 0.250000 Fe\n0.250001 0.661088 0.250000 Fe\n0.914552 0.618236 0.134408 O\n0.914552 0.618235 0.634406 O\n0.414552 0.381764 0.134408 O\n0.414552 0.381765 0.634406 O\n0.585448 0.618236 0.365592 O\n0.585448 0.618235 0.865594 O\n0.085448 0.381764 0.365592 O\n0.085448 0.381765 0.865594 O\n0.422035 0.885419 0.111930 O\n0.422036 0.885421 0.611928 O\n0.922035 0.114581 0.111930 O\n0.922036 0.114579 0.611928 O\n0.077965 0.885419 0.388070 O\n0.077964 0.885421 0.888072 O\n0.577965 0.114581 0.388070 O\n0.577964 0.114579 0.888072 O\n",
"nsites": 24,
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],
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"density": 7.378115666433314,
"density_atomic": 0.08863056657014688,
"volume": 270.7869409929264,
"volume_molar": 6.794654477621738,
"formula_full": "Ta4 Fe4 O16",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:38:14.024000Z",
"spacegroup": 13
},
{
"id": "mp-18940",
"created_at": "2022-09-04T14:47:39.341400Z",
"structure_string": "Sr4 Ni2 Mo2 O12\n1.0\n4.861218 0.000010 -2.805046\n-1.594873 4.617346 2.850861\n6.503516 -4.550387 5.655937\nSr Ni Mo O\n4 2 2 12\ndirect\n0.624999 0.375000 0.125000 Sr\n0.124999 0.875000 0.625000 Sr\n0.375001 0.625000 0.875000 Sr\n0.875001 0.125000 0.375000 Sr\n0.250000 0.750000 0.250000 Ni\n0.750000 0.250000 0.750000 Ni\n0.000001 0.000001 0.000004 Mo\n0.499999 0.499999 0.499996 Mo\n0.120884 0.362644 0.120881 O\n0.620885 0.862649 0.620883 O\n0.879115 0.637351 0.879117 O\n0.379116 0.137356 0.379119 O\n0.157964 0.358802 0.641202 O\n0.657969 0.858801 0.141201 O\n0.681977 0.399579 0.600421 O\n0.181982 0.899582 0.100417 O\n0.818023 0.100421 0.899579 O\n0.318018 0.600418 0.399583 O\n0.342036 0.141198 0.858798 O\n0.842031 0.641199 0.358799 O\n",
"nsites": 20,
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"elements": [
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"Ni",
"Mo",
"O"
],
"chemical_system": "Mo-Ni-O-Sr",
"density": 5.570687181240576,
"density_atomic": 0.07877398760595766,
"volume": 253.890917647127,
"volume_molar": 7.644834218782833,
"formula_full": "Sr4 Ni2 Mo2 O12",
"formula_reduced": "Sr2NiMoO6",
"formula_anonymous": "ABC2D6",
"energy": -149.00425450999998,
"energy_per_atom": -7.450212725499999,
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"updated_at": "2021-11-28T01:38:12.923000Z",
"spacegroup": 87
},
{
"id": "mp-1208515",
"created_at": "2022-09-04T14:47:39.367248Z",
"structure_string": "Tb4 Be4 Si2 O14\n1.0\n7.356440 0.000000 0.000000\n0.000000 7.356440 0.000000\n0.000000 0.000000 4.801987\nTb Be Si O\n4 4 2 14\ndirect\n0.159235 0.340765 0.508713 Tb\n0.840765 0.659235 0.508713 Tb\n0.659235 0.159235 0.491287 Tb\n0.340765 0.840765 0.491287 Tb\n0.635904 0.864096 0.959579 Be\n0.364096 0.135904 0.959579 Be\n0.135904 0.635904 0.040421 Be\n0.864096 0.364096 0.040421 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.183192 O\n0.500000 0.000000 0.816808 O\n0.640629 0.859371 0.289404 O\n0.359371 0.140629 0.289404 O\n0.140629 0.640629 0.710596 O\n0.859371 0.359371 0.710596 O\n0.080002 0.836683 0.198554 O\n0.919998 0.163317 0.198554 O\n0.163317 0.080002 0.801446 O\n0.419998 0.336683 0.801446 O\n0.836683 0.919998 0.801446 O\n0.580002 0.663317 0.801446 O\n0.336683 0.580002 0.198554 O\n0.663317 0.419998 0.198554 O\n",
"nsites": 24,
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"elements": [
"Tb",
"Be",
"Si",
"O"
],
"chemical_system": "Be-O-Si-Tb",
"density": 6.082608394049227,
"density_atomic": 0.09235382077903422,
"volume": 259.870136368504,
"volume_molar": 6.520727252214693,
"formula_full": "Tb4 Be4 Si2 O14",
"formula_reduced": "Tb2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.57584468,
"energy_per_atom": -8.315660195,
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"updated_at": "2021-11-28T01:38:15.406000Z",
"spacegroup": 113
},
{
"id": "mp-1200604",
"created_at": "2022-09-04T14:47:39.616242Z",
"structure_string": "Si1 P4 H28 C10 Cl4\n1.0\n7.069774 0.000000 0.000000\n-0.598566 9.169427 0.000000\n-0.175694 -0.438002 9.250943\nSi P H C Cl\n1 4 28 10 4\ndirect\n0.000000 0.500000 0.500000 Si\n0.162948 0.706542 0.628190 P\n0.837052 0.293458 0.371810 P\n0.385006 0.821480 0.912225 P\n0.614994 0.178520 0.087775 P\n0.171694 0.599079 0.859406 H\n0.828306 0.400921 0.140594 H\n0.390218 0.591824 0.768599 H\n0.609782 0.408176 0.231401 H\n0.930533 0.878930 0.576678 H\n0.069467 0.121070 0.423322 H\n0.900968 0.810159 0.752183 H\n0.099032 0.189841 0.247817 H\n0.089697 0.945885 0.722376 H\n0.910303 0.054115 0.277624 H\n0.462592 0.726578 0.504159 H\n0.537408 0.273422 0.495841 H\n0.286100 0.829020 0.422514 H\n0.713900 0.170980 0.577486 H\n0.403252 0.896961 0.589150 H\n0.596748 0.103039 0.410850 H\n0.488607 0.631293 0.074311 H\n0.511393 0.368707 0.925689 H\n0.667147 0.684397 0.948834 H\n0.332853 0.315603 0.051166 H\n0.621388 0.802635 0.100633 H\n0.378612 0.197365 0.899367 H\n0.251359 0.922519 0.130303 H\n0.748641 0.077481 0.869697 H\n0.069283 0.874120 0.998044 H\n0.930717 0.125880 0.001956 H\n0.165517 0.735590 0.101816 H\n0.834483 0.264410 0.898184 H\n0.276457 0.662985 0.797999 C\n0.723543 0.337015 0.202001 C\n0.005429 0.849869 0.675184 C\n0.994571 0.150131 0.324816 C\n0.347802 0.798707 0.525789 C\n0.652198 0.201293 0.474211 C\n0.555666 0.723880 0.018744 C\n0.444334 0.276120 0.981256 C\n0.199251 0.838395 0.048412 C\n0.800749 0.161605 0.951588 C\n0.141370 0.341951 0.635577 Cl\n0.858630 0.658049 0.364423 Cl\n0.230512 0.487137 0.337874 Cl\n0.769488 0.512863 0.662126 Cl\n",
"nsites": 47,
"nelements": 5,
"elements": [
"Si",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-P-Si",
"density": 1.2242140527933114,
"density_atomic": 0.07837257653933537,
"volume": 599.6995642526898,
"volume_molar": 7.68398976519226,
"formula_full": "Si1 P4 H28 C10 Cl4",
"formula_reduced": "SiP4H28(C5Cl2)2",
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"energy": -237.35703086,
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"updated_at": "2021-11-28T01:38:15.939000Z",
"spacegroup": 2
},
{
"id": "mp-1244866",
"created_at": "2022-09-04T14:47:30.313137Z",
"structure_string": "Ga50 N50\n1.0\n10.718543 -0.213911 -0.209146\n-0.205362 11.369992 0.216450\n-0.183499 0.203680 12.679872\nGa N\n50 50\ndirect\n0.785792 0.821689 0.438372 Ga\n0.292658 0.298009 0.406726 Ga\n0.042690 0.344292 0.828990 Ga\n0.648857 0.529597 0.308525 Ga\n0.442632 0.299055 0.208579 Ga\n0.733435 0.719406 0.655643 Ga\n0.721303 0.789896 0.862507 Ga\n0.976966 0.684696 0.449826 Ga\n0.628567 0.201674 0.132884 Ga\n0.062138 0.474766 0.997898 Ga\n0.895096 0.724425 0.019328 Ga\n0.071328 0.969399 0.099856 Ga\n0.523870 0.541130 0.607386 Ga\n0.798476 0.223551 0.918744 Ga\n0.096567 0.494176 0.409417 Ga\n0.393779 0.685196 0.727844 Ga\n0.748874 0.080862 0.310625 Ga\n0.750675 0.450344 0.064935 Ga\n0.939578 0.563546 0.189516 Ga\n0.952241 0.973569 0.881247 Ga\n0.957383 0.974702 0.514813 Ga\n0.321427 0.535924 0.078010 Ga\n0.883745 0.351921 0.290058 Ga\n0.398687 0.674714 0.246825 Ga\n0.200243 0.610409 0.596240 Ga\n0.459825 0.144831 0.378531 Ga\n0.186148 0.106827 0.298834 Ga\n0.342366 0.580903 0.420556 Ga\n0.953294 0.765566 0.710609 Ga\n0.849053 0.162166 0.674680 Ga\n0.168675 0.388031 0.178187 Ga\n0.479064 0.757194 0.493508 Ga\n0.170448 0.899215 0.935142 Ga\n0.201906 0.683528 0.857035 Ga\n0.507506 0.917282 0.340154 Ga\n0.182937 0.148654 0.943008 Ga\n0.685954 0.001770 0.550740 Ga\n0.556064 0.569229 0.074772 Ga\n0.193606 0.840136 0.521254 Ga\n0.957277 0.833921 0.277558 Ga\n0.756592 0.973065 0.037549 Ga\n0.662359 0.804797 0.182838 Ga\n0.046090 0.174776 0.437034 Ga\n0.133892 0.388242 0.629651 Ga\n0.360968 0.964080 0.147260 Ga\n0.156228 0.746702 0.095753 Ga\n0.843003 0.303865 0.512759 Ga\n0.227108 0.869681 0.323298 Ga\n0.781861 0.542429 0.478252 Ga\n0.834384 0.438475 0.690544 Ga\n0.496270 0.414424 0.317844 N\n0.027608 0.616684 0.780937 N\n0.555538 0.329006 0.552797 N\n0.138271 0.332720 0.482490 N\n0.069595 0.728335 0.581821 N\n0.185738 0.613471 0.000161 N\n0.039515 0.446293 0.267797 N\n0.709659 0.546599 0.626412 N\n0.445672 0.006223 0.608618 N\n0.585060 0.454324 0.832578 N\n0.780650 0.467488 0.222741 N\n0.575043 0.655856 0.211558 N\n0.554738 0.025095 0.812533 N\n0.738044 0.805046 0.041614 N\n0.417792 0.842315 0.964888 N\n0.485743 0.066907 0.861642 N\n0.623027 0.031517 0.116358 N\n0.936626 0.019659 0.729584 N\n0.262941 0.266845 0.246437 N\n0.903687 0.544691 0.032760 N\n0.353772 0.303437 0.937331 N\n0.326565 0.397417 0.919867 N\n0.401672 0.257810 0.705592 N\n0.988804 0.725559 0.161751 N\n0.225400 0.077491 0.749644 N\n0.295768 0.801350 0.191772 N\n0.647697 0.814608 0.542725 N\n0.607360 0.047915 0.405600 N\n0.169199 0.101983 0.676425 N\n0.992591 0.161153 0.083088 N\n0.963603 0.938728 0.667019 N\n0.907783 0.801246 0.875670 N\n0.369814 0.043196 0.555281 N\n0.871469 0.217044 0.380274 N\n0.347230 0.018442 0.298515 N\n0.086112 0.961237 0.251886 N\n0.591307 0.356330 0.832250 N\n0.986536 0.218032 0.154757 N\n0.982852 0.516205 0.775309 N\n0.814870 0.061229 0.925281 N\n0.779979 0.883226 0.288961 N\n0.412104 0.430656 0.386309 N\n0.635565 0.299735 0.504376 N\n0.242229 0.029635 0.044529 N\n0.727967 0.288859 0.033621 N\n0.338703 0.763761 0.594277 N\n0.472615 0.764983 0.941880 N\n0.545511 0.943872 0.159833 N\n0.341336 0.330371 0.674448 N\n0.860838 0.290267 0.786798 N\n",
"nsites": 100,
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"elements": [
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],
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"density": 4.50292989054997,
"density_atomic": 0.06477337824612882,
"volume": 1543.8441333106862,
"volume_molar": 9.297246682297157,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -568.0696054,
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"spacegroup": 1
},
{
"id": "mp-6208",
"created_at": "2022-09-04T14:47:39.887028Z",
"structure_string": "Ca4 Be2 Si4 O14\n1.0\n7.485009 0.000000 0.000000\n0.000000 7.485009 0.000000\n0.000000 0.000000 5.043979\nCa Be Si O\n4 2 4 14\ndirect\n0.835567 0.664433 0.514552 Ca\n0.335567 0.835567 0.485448 Ca\n0.664433 0.164433 0.485448 Ca\n0.164433 0.335567 0.514552 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.647319 0.852681 0.961393 Si\n0.147319 0.647319 0.038607 Si\n0.852681 0.352681 0.038607 Si\n0.352681 0.147319 0.961393 Si\n0.164471 0.086774 0.819804 O\n0.835529 0.913226 0.819804 O\n0.913226 0.164471 0.180196 O\n0.086774 0.835529 0.180196 O\n0.664471 0.413226 0.180196 O\n0.586774 0.664471 0.819804 O\n0.413226 0.335529 0.819804 O\n0.335529 0.586774 0.180196 O\n0.500000 0.000000 0.833323 O\n0.000000 0.500000 0.166677 O\n0.359854 0.140146 0.281941 O\n0.859854 0.359854 0.718059 O\n0.140146 0.640146 0.718059 O\n0.640146 0.859854 0.281941 O\n",
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],
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"formula_full": "Ca4 Be2 Si4 O14",
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},
{
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