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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1730",
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"results": [
{
"id": "mp-1182293",
"created_at": "2022-09-04T14:44:23.196413Z",
"structure_string": "Br4 O16\n1.0\n13.183833 0.000000 0.000000\n0.000000 5.504168 0.000000\n0.000000 0.769720 6.904319\nBr O\n4 16\ndirect\n0.516309 0.185133 0.770954 Br\n0.016309 0.814867 0.229046 Br\n0.481991 0.401885 0.080029 Br\n0.981991 0.598115 0.919971 Br\n0.259430 0.176739 0.007747 O\n0.759430 0.823261 0.992253 O\n0.246141 0.943567 0.016482 O\n0.746141 0.056433 0.983518 O\n0.254329 0.841691 0.858785 O\n0.754329 0.158309 0.141215 O\n0.241249 0.293526 0.483011 O\n0.741249 0.706474 0.516989 O\n0.214116 0.505328 0.494777 O\n0.714116 0.494672 0.505223 O\n0.428004 0.785783 0.431829 O\n0.928004 0.214217 0.568171 O\n0.542892 0.920171 0.663725 O\n0.042892 0.079829 0.336275 O\n0.471639 0.802545 0.274530 O\n0.971639 0.197455 0.725470 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Br",
"O"
],
"chemical_system": "Br-O",
"density": 1.9077457222817216,
"density_atomic": 0.03991864328763075,
"volume": 501.0190315309947,
"volume_molar": 15.086035656592642,
"formula_full": "Br4 O16",
"formula_reduced": "BrO4",
"formula_anonymous": "AB4",
"energy": -80.35142461,
"energy_per_atom": -4.0175712305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -80.35142461,
"band_gap": 0.1509,
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"is_magnetic": true,
"total_magnetization": 3.9887096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.479000Z",
"spacegroup": 4
},
{
"id": "mp-743671",
"created_at": "2022-09-04T14:44:22.867748Z",
"structure_string": "K8 Ti6 Mn2 P12 O48\n1.0\n10.022929 0.000000 0.000000\n0.000000 10.053695 0.000000\n0.000000 0.005694 10.056637\nK Ti Mn P O\n8 6 2 12 48\ndirect\n0.063942 0.190331 0.062547 K\n0.796962 0.051975 0.711468 K\n0.296962 0.948025 0.288532 K\n0.563942 0.809669 0.937453 K\n0.932155 0.677847 0.430726 K\n0.203406 0.541850 0.806137 K\n0.703406 0.458150 0.193863 K\n0.432155 0.322153 0.569274 K\n0.415249 0.166833 0.912720 Ti\n0.639801 0.108478 0.357169 Ti\n0.139801 0.891522 0.642831 Ti\n0.915249 0.833167 0.087280 Ti\n0.588158 0.659923 0.587822 Ti\n0.088158 0.340077 0.412178 Ti\n0.355078 0.605026 0.146198 Mn\n0.855078 0.394974 0.853802 Mn\n0.132469 0.208514 0.723306 P\n0.723867 0.116128 0.043293 P\n0.958974 0.024720 0.372683 P\n0.458974 0.975280 0.627317 P\n0.223867 0.883872 0.956707 P\n0.632469 0.791486 0.276694 P\n0.877013 0.710803 0.770446 P\n0.269744 0.627911 0.462675 P\n0.039923 0.520614 0.126900 P\n0.539923 0.479386 0.873100 P\n0.769744 0.372089 0.537325 P\n0.377013 0.289197 0.229554 P\n0.356570 0.245939 0.082190 O\n0.798534 0.214214 0.957036 O\n0.270327 0.226110 0.792860 O\n0.471879 0.186170 0.299308 O\n0.724890 0.162775 0.191828 O\n0.005129 0.170272 0.352318 O\n0.576105 0.096686 0.998629 O\n0.088647 0.059717 0.724859 O\n0.479475 0.051024 0.759831 O\n0.547508 0.048259 0.523298 O\n0.811725 0.022035 0.420449 O\n0.294487 0.021123 0.969146 O\n0.794487 0.978877 0.030854 O\n0.311725 0.977965 0.579551 O\n0.047508 0.951741 0.476702 O\n0.979475 0.948976 0.240169 O\n0.588647 0.940283 0.275141 O\n0.076105 0.903314 0.001371 O\n0.505129 0.829728 0.647682 O\n0.224890 0.837225 0.808172 O\n0.971879 0.813830 0.700692 O\n0.770327 0.773890 0.207140 O\n0.298534 0.785786 0.042964 O\n0.856570 0.754061 0.917810 O\n0.650472 0.747149 0.423728 O\n0.198546 0.725153 0.562042 O\n0.741086 0.726938 0.696359 O\n0.531968 0.708843 0.200729 O\n0.256789 0.683174 0.322886 O\n0.999297 0.671280 0.145902 O\n0.417737 0.608921 0.505635 O\n0.934996 0.572136 0.756928 O\n0.530263 0.545749 0.730478 O\n0.437948 0.551516 0.957708 O\n0.180983 0.509170 0.073319 O\n0.697899 0.508476 0.517313 O\n0.197899 0.491524 0.482687 O\n0.680983 0.490830 0.926681 O\n0.937948 0.448484 0.042292 O\n0.030263 0.454251 0.269522 O\n0.434996 0.427864 0.243072 O\n0.917737 0.391079 0.494365 O\n0.499297 0.328720 0.854098 O\n0.756789 0.316826 0.677114 O\n0.031968 0.291157 0.799271 O\n0.241086 0.273062 0.303641 O\n0.698546 0.274847 0.437958 O\n0.150472 0.252851 0.576272 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P-Ti",
"density": 3.030645863141402,
"density_atomic": 0.07499640715466978,
"volume": 1013.3818789913556,
"volume_molar": 8.029905682788462,
"formula_full": "K8 Ti6 Mn2 P12 O48",
"formula_reduced": "K4Ti3Mn(PO4)6",
"formula_anonymous": "AB3C4D6E24",
"energy": -593.0506155200001,
"energy_per_atom": -7.80329757263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.73861552,
"band_gap": 2.2113000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9979661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.397000Z",
"spacegroup": 4
},
{
"id": "mp-1220230",
"created_at": "2022-09-04T14:44:23.064217Z",
"structure_string": "Rb4 Mn2 P4 H6 O16 F4\n1.0\n8.105605 0.000000 0.000000\n0.000000 7.524652 0.000000\n0.000000 3.639817 7.840467\nRb Mn P H O F\n4 2 4 6 16 4\ndirect\n0.666246 0.863077 0.439846 Rb\n0.166246 0.136923 0.560154 Rb\n0.338321 0.130956 0.054560 Rb\n0.838321 0.869044 0.945440 Rb\n0.497668 0.499402 0.252943 Mn\n0.997668 0.500598 0.747057 Mn\n0.861306 0.325265 0.133018 P\n0.361306 0.674735 0.866982 P\n0.132695 0.688177 0.360396 P\n0.632695 0.311823 0.639604 P\n0.715100 0.286520 0.937944 H\n0.215100 0.713480 0.062056 H\n0.288101 0.710909 0.556270 H\n0.788101 0.289091 0.443730 H\n0.997814 0.025938 0.248695 H\n0.497814 0.974062 0.751305 H\n0.735499 0.208973 0.067656 O\n0.235499 0.791027 0.932344 O\n0.264861 0.794987 0.431439 O\n0.764861 0.205013 0.568561 O\n0.547744 0.474958 0.483106 O\n0.047744 0.525042 0.516894 O\n0.450665 0.519399 0.022865 O\n0.950665 0.480601 0.977135 O\n0.982293 0.166652 0.256653 O\n0.482293 0.833348 0.743347 O\n0.015616 0.849197 0.244571 O\n0.515616 0.150803 0.755429 O\n0.774820 0.421623 0.235104 O\n0.274820 0.578377 0.764896 O\n0.222708 0.592897 0.257151 O\n0.722708 0.407103 0.742849 O\n0.553204 0.767188 0.165632 F\n0.053204 0.232812 0.834368 F\n0.444338 0.231791 0.337093 F\n0.944338 0.768209 0.662907 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Rb",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-P-Rb",
"density": 3.1726822064968236,
"density_atomic": 0.07528157802425912,
"volume": 478.2046410929268,
"volume_molar": 7.999487946519126,
"formula_full": "Rb4 Mn2 P4 H6 O16 F4",
"formula_reduced": "Rb2MnP2H3(O4F)2",
"formula_anonymous": "AB2C2D2E3F8",
"energy": -236.23601177,
"energy_per_atom": -6.562111438055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -220.06001177,
"band_gap": 1.9783,
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"is_magnetic": true,
"total_magnetization": 8.0002856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.430000Z",
"spacegroup": 4
},
{
"id": "mp-1182080",
"created_at": "2022-09-04T14:44:23.242202Z",
"structure_string": "Ba2 Ga2 H8\n1.0\n4.707316 0.000000 0.000000\n0.000000 5.179693 0.000000\n0.000000 0.020094 8.754418\nBa Ga H\n2 2 8\ndirect\n0.257286 0.755046 0.319212 Ba\n0.757286 0.244954 0.680788 Ba\n0.671095 0.255788 0.148469 Ga\n0.171095 0.744212 0.851531 Ga\n0.331037 0.255876 0.161976 H\n0.831037 0.744124 0.838024 H\n0.771202 0.011424 0.250000 H\n0.271202 0.988576 0.750000 H\n0.770619 0.517047 0.232817 H\n0.270619 0.482953 0.767183 H\n0.789373 0.240496 0.979194 H\n0.289373 0.759504 0.020806 H\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"H"
],
"chemical_system": "Ba-Ga-H",
"density": 3.2841663537725228,
"density_atomic": 0.05621815566207761,
"volume": 213.45417434415575,
"volume_molar": 10.71209236425072,
"formula_full": "Ba2 Ga2 H8",
"formula_reduced": "BaGaH4",
"formula_anonymous": "ABC4",
"energy": -39.89297037,
"energy_per_atom": -3.3244141975,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.46097037,
"band_gap": 0.0,
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"total_magnetization": 1.9617897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.769000Z",
"spacegroup": 4
},
{
"id": "mp-1232407",
"created_at": "2022-09-04T14:44:23.999048Z",
"structure_string": "Li6 B6 H32 N4\n1.0\n7.130997 0.000000 0.000000\n0.000000 7.514850 0.000000\n0.000000 0.381678 7.853747\nLi B H N\n6 6 32 4\ndirect\n0.078138 0.177993 0.745424 Li\n0.578138 0.822007 0.254576 Li\n0.351679 0.785106 0.798377 Li\n0.851679 0.214894 0.201623 Li\n0.840029 0.581233 0.682550 Li\n0.340029 0.418767 0.317450 Li\n0.999194 0.866091 0.735063 B\n0.499194 0.133909 0.264937 B\n0.867129 0.352467 0.913367 B\n0.367129 0.647533 0.086633 B\n0.020127 0.381650 0.437566 B\n0.520127 0.618350 0.562434 B\n0.088881 0.931031 0.849746 H\n0.588881 0.068969 0.150254 H\n0.087006 0.739286 0.683235 H\n0.587006 0.260714 0.316765 H\n0.847205 0.817908 0.793579 H\n0.347205 0.182092 0.206421 H\n0.973607 0.975840 0.616504 H\n0.473607 0.024160 0.383496 H\n0.904140 0.511059 0.914856 H\n0.404140 0.488941 0.085144 H\n0.004113 0.270399 0.971327 H\n0.504113 0.729601 0.028673 H\n0.726697 0.321391 0.998079 H\n0.226697 0.678609 0.001921 H\n0.832188 0.306407 0.768334 H\n0.332188 0.693593 0.231666 H\n0.002560 0.526872 0.499233 H\n0.502560 0.473128 0.500767 H\n0.146013 0.296999 0.512196 H\n0.646013 0.703001 0.487804 H\n0.874013 0.297063 0.444417 H\n0.374013 0.702937 0.555583 H\n0.065840 0.411643 0.287586 H\n0.565840 0.588357 0.712414 H\n0.426491 0.308024 0.770484 H\n0.926491 0.691976 0.229516 H\n0.376520 0.182374 0.939731 H\n0.876520 0.817626 0.060269 H\n0.458103 0.052350 0.616468 H\n0.958103 0.947650 0.383532 H\n0.607444 0.056393 0.773310 H\n0.107444 0.943607 0.226690 H\n0.362451 0.190850 0.809320 N\n0.862451 0.809150 0.190680 N\n0.467133 0.041206 0.746822 N\n0.967133 0.958794 0.253178 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.7685545522012727,
"density_atomic": 0.11404959844596264,
"volume": 420.86952215568454,
"volume_molar": 5.280282300032232,
"formula_full": "Li6 B6 H32 N4",
"formula_reduced": "Li3B3(H8N)2",
"formula_anonymous": "A2B3C3D16",
"energy": -208.51309196,
"energy_per_atom": -4.344022749166666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:29.277000Z",
"spacegroup": 4
},
{
"id": "mp-770772",
"created_at": "2022-09-04T14:44:24.188232Z",
"structure_string": "Na2 Li4 Fe2 P2 C2 O14\n1.0\n0.228709 0.001617 5.100495\n8.594690 0.000816 0.423091\n0.000656 6.617664 0.001829\nNa Li Fe P C O\n2 4 2 2 2 14\ndirect\n0.266327 0.260875 0.007458 Na\n0.734098 0.739240 0.507295 Na\n0.783228 0.103230 0.262318 Li\n0.216645 0.896763 0.762260 Li\n0.267946 0.278483 0.478857 Li\n0.732289 0.721262 0.978081 Li\n0.211335 0.662744 0.241588 Fe\n0.788571 0.337128 0.741524 Fe\n0.725191 0.410377 0.246416 P\n0.274962 0.589701 0.746478 P\n0.688872 0.041284 0.756567 C\n0.310882 0.958708 0.256652 C\n0.388500 0.096751 0.279094 O\n0.611455 0.903200 0.779068 O\n0.935938 0.066225 0.758860 O\n0.063818 0.933930 0.258831 O\n0.514505 0.161228 0.730193 O\n0.484993 0.838660 0.230322 O\n0.792115 0.303236 0.059529 O\n0.208233 0.696814 0.559633 O\n0.846297 0.311255 0.427566 O\n0.153504 0.688755 0.927585 O\n0.420554 0.436640 0.272962 O\n0.579620 0.563431 0.772800 O\n0.161311 0.430552 0.729167 O\n0.838812 0.569530 0.228899 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.841923521976115,
"density_atomic": 0.08982264508686026,
"volume": 289.45930032295854,
"volume_molar": 6.704479426292192,
"formula_full": "Na2 Li4 Fe2 P2 C2 O14",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -186.17558484,
"energy_per_atom": -7.160599416923077,
"energy_above_hull": null,
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"energy_uncorrected": -172.04558484,
"band_gap": 3.6412,
"is_gap_direct": true,
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"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.048000Z",
"spacegroup": 4
},
{
"id": "mp-1178144",
"created_at": "2022-09-04T14:44:24.716440Z",
"structure_string": "K2 Bi2 P2 C2 O14\n1.0\n7.077830 0.000000 0.000000\n0.000000 5.770532 0.000000\n0.000000 0.105245 10.106516\nK Bi P C O\n2 2 2 2 14\ndirect\n0.460461 0.242061 0.772703 K\n0.960461 0.757939 0.227297 K\n0.775514 0.782751 0.635271 Bi\n0.275514 0.217249 0.364729 Bi\n0.265197 0.719742 0.572670 P\n0.765197 0.280258 0.427330 P\n0.733976 0.721126 0.910999 C\n0.233976 0.278874 0.089001 C\n0.221172 0.299365 0.964368 O\n0.741940 0.927472 0.856712 O\n0.739697 0.543163 0.834169 O\n0.095353 0.788932 0.662074 O\n0.443075 0.801303 0.649797 O\n0.749368 0.164249 0.567216 O\n0.272099 0.452722 0.553735 O\n0.772099 0.547278 0.446265 O\n0.249368 0.835751 0.432784 O\n0.943075 0.198697 0.350203 O\n0.595353 0.211068 0.337926 O\n0.239697 0.456837 0.165831 O\n0.241940 0.072528 0.143288 O\n0.721172 0.700635 0.035632 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Bi",
"P",
"C",
"O"
],
"chemical_system": "Bi-C-K-O-P",
"density": 3.2428751324279053,
"density_atomic": 0.05329730287318768,
"volume": 412.7788614809542,
"volume_molar": 11.299147302685675,
"formula_full": "K2 Bi2 P2 C2 O14",
"formula_reduced": "KBiPCO7",
"formula_anonymous": "ABCDE7",
"energy": -154.5117156,
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"updated_at": "2021-11-28T01:36:27.043000Z",
"spacegroup": 4
},
{
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{
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